(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate

C16H16ClN5O4 — CID 87044438

IUPAC(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)OCc3ncc(Cl)n3C)cnc21
InChIInChI=1S/C16H16ClN5O4/c1-3-4-22-13-10(14(23)20-16(22)25)5-9(6-19-13)15(24)26-8-12-18-7-11(17)21(12)2/h5-7H,3-4,8H2,1-2H3,(H,20,23,25)
InChIKeyTWXHWHGHNUSZTL-UHFFFAOYSA-N
MW377.79 g/mol
LogP1.24
Rot. Bonds5

About (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate

(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 87044438) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID87044438
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC Name(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)OCc3ncc(Cl)n3C)cnc21
InChIInChI=1S/C16H16ClN5O4/c1-3-4-22-13-10(14(23)20-16(22)25)5-9(6-19-13)15(24)26-8-12-18-7-11(17)21(12)2/h5-7H,3-4,8H2,1-2H3,(H,20,23,25)
InChIKeyTWXHWHGHNUSZTL-UHFFFAOYSA-N
XLogP1.24
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 87044438) is (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate is CCCn1c(=O)[nH]c(=O)c2cc(C(=O)OCc3ncc(Cl)n3C)cnc21.
What is the InChIKey of (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TWXHWHGHNUSZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c1-3-4-22-13-10(14(23)20-16(22)25)5-9(6-19-13)15(24)26-8-12-18-7-11(17)21(12)2/h5-7H,3-4,8H2,1-2H3,(H,20,23,25).
What are the key properties of (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate?
(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 377.79 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 87044438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).