1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea

C19H25N7O4 — CID 91442188

IUPAC1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea
SMILESCCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C19H25N7O4/c1-3-13-10-14(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/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30)
InChIKeyLHXHMMXECMEKSH-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.17
Rot. Bonds8

About 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea

1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea (PubChem CID 91442188) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea.

Molecular Properties

Compound Name1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea
PubChem CID91442188
Molecular FormulaC19H25N7O4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea
SMILESCCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C19H25N7O4/c1-3-13-10-14(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/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30)
InChIKeyLHXHMMXECMEKSH-UHFFFAOYSA-N
XLogP2.17
TPSA163.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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
6-(3-ethyl-4-methylanilino)-3-(3-sulfanylpropyl)-1H-pyrimidine-2,4-dione
CID 58656372
3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 11759662
6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
CID 23499055
6-(3-ethyl-4-methylanilino)-3-(4-thiomorpholin-4-ylbutyl)-1H-pyrimidine-2,4-dione
CID 11025824
6-(3-ethyl-4-methylanilino)-3-[5-(pyrrolidin-3-ylmethylamino)pentyl]-1H-pyrimidine-2,4-dione
CID 59073682
ethane;6-(3-ethyl-4-methylanilino)-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
CID 142209899
6-(3-ethyl-4-methylanilino)-3-(2-prop-2-enylsulfanylethyl)-1H-pyrimidine-2,4-dione
CID 58656369
ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione
CID 142209901
6-(3,4-dimethylanilino)-3-ethyl-1H-pyrimidine-2,4-dione
CID 7080834
methyl 5-[2-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]ethylsulfanylmethyl]furan-2-carboxylate
CID 58656377
6-(3-ethyl-4-methylanilino)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
CID 58656375

Frequently Asked Questions

What is the IUPAC name of 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea?
The IUPAC name of 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea (CID 91442188) is 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea.
What is the SMILES notation for 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea?
The canonical SMILES for 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea is CCc1cc(Nc2cc(=O)n(CCCCNC(=O)N=NC(N)=O)c(=O)[nH]2)ccc1C.
What is the InChIKey of 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea?
The InChIKey is LHXHMMXECMEKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-3-13-10-14(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/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H2,20,28)(H,21,29)(H,23,30).
What are the key properties of 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea?
1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea has a molecular weight of 415.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoylimino-3-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]urea is sourced from PubChem (CID 91442188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).