acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione

C44H65ClN12O11 — CID 160531978

IUPACacetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCC(N)=O.CCOC(=O)Cl.CCOOCNCCCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O.CCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C20H30N4O4.C19H25N7O4.C3H5ClO2.C2H5NO/c1-4-16-12-17(9-8-15(16)3)22-18-13-19(25)24(20(26)23-18)11-7-6-10-21-14-28-27-5-2;1-3-13-10-14(7-6-12(13)2)22-15-11-16(27)26(19(30)23-15)9-5-4-8-21-18(29)25-24-17(20)28;1-2-6-3(4)5;1-2(3)4/h8-9,12-13,21-22H,4-7,10-11,14H2,1-3H3,(H,23,26);6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30);2H2,1H3;1H3,(H2,3,4)
InChIKeyQVQZHYPSGKRZQT-UHFFFAOYSA-N
MW973.53 g/mol
LogP5.49
Rot. Bonds21

About acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione

acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione (PubChem CID 160531978) has the molecular formula C44H65ClN12O11 and a molecular weight of 973.53 g/mol. Its IUPAC name is acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameacetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione
PubChem CID160531978
Molecular FormulaC44H65ClN12O11
Molecular Weight973.53 g/mol
Exact Mass972.46
IUPAC Nameacetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCC(N)=O.CCOC(=O)Cl.CCOOCNCCCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O.CCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C20H30N4O4.C19H25N7O4.C3H5ClO2.C2H5NO/c1-4-16-12-17(9-8-15(16)3)22-18-13-19(25)24(20(26)23-18)11-7-6-10-21-14-28-27-5-2;1-3-13-10-14(7-6-12(13)2)22-15-11-16(27)26(19(30)23-15)9-5-4-8-21-18(29)25-24-17(20)28;1-2-6-3(4)5;1-2(3)4/h8-9,12-13,21-22H,4-7,10-11,14H2,1-3H3,(H,23,26);6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30);2H2,1H3;1H3,(H2,3,4)
InChIKeyQVQZHYPSGKRZQT-UHFFFAOYSA-N
XLogP5.49
TPSA330.57 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.53
LogP ≤ 55.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione (CID 160531978) is acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione is CC(N)=O.CCOC(=O)Cl.CCOOCNCCCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O.CCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C.
What is the InChIKey of acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QVQZHYPSGKRZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.C19H25N7O4.C3H5ClO2.C2H5NO/c1-4-16-12-17(9-8-15(16)3)22-18-13-19(25)24(20(26)23-18)11-7-6-10-21-14-28-27-5-2;1-3-13-10-14(7-6-12(13)2)22-15-11-16(27)26(19(30)23-15)9-5-4-8-21-18(29)25-24-17(20)28;1-2-6-3(4)5;1-2(3)4/h8-9,12-13,21-22H,4-7,10-11,14H2,1-3H3,(H,23,26);6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30);2H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione?
acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 973.53 g/mol, XLogP of 5.49, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea;ethyl carbonochloridate;6-(3-ethyl-4-methylanilino)-3-[4-(ethylperoxymethylamino)butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 160531978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).