6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione

C21H25ClN4O4 — CID 29467659

IUPAC6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)Cc2cc(=O)oc3cc(C)c(Cl)cc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H25ClN4O4/c1-4-6-7-26-19(23)18(20(28)24-21(26)29)25(5-2)11-13-9-17(27)30-16-8-12(3)15(22)10-14(13)16/h8-10H,4-7,11,23H2,1-3H3,(H,24,28,29)
InChIKeyRZDXCICTJGDRJQ-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.01
Rot. Bonds7

About 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione (PubChem CID 29467659) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
PubChem CID29467659
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC)Cc2cc(=O)oc3cc(C)c(Cl)cc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H25ClN4O4/c1-4-6-7-26-19(23)18(20(28)24-21(26)29)25(5-2)11-13-9-17(27)30-16-8-12(3)15(22)10-14(13)16/h8-10H,4-7,11,23H2,1-3H3,(H,24,28,29)
InChIKeyRZDXCICTJGDRJQ-UHFFFAOYSA-N
XLogP3.01
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-butyl-5-[ethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]amino]pyrimidine-2,4-dione
CID 55499123
6-amino-5-[1,3-benzoxazol-2-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
CID 18136975
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 24595641
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 18136980
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 112807489
6-amino-1-butyl-5-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-ethylamino]pyrimidine-2,4-dione
CID 78838901
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
CID 9093912
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-chlorophenyl)propanamide
CID 34196228
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3,5-difluorophenyl)acetamide
CID 18136988
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 36909911
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-5-methylfuran-2-carboxamide
CID 18077285

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione (CID 29467659) is 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(CC)Cc2cc(=O)oc3cc(C)c(Cl)cc23)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione?
The InChIKey is RZDXCICTJGDRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-4-6-7-26-19(23)18(20(28)24-21(26)29)25(5-2)11-13-9-17(27)30-16-8-12(3)15(22)10-14(13)16/h8-10H,4-7,11,23H2,1-3H3,(H,24,28,29).
What are the key properties of 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione has a molecular weight of 432.91 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 29467659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).