3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid

C12H13ClN6O4 — CID 89106713

IUPAC3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid
SMILESNC(=O)c1c(N)n(CCCNC(=O)O)c2nc(Cl)ncc2c1=O
InChIInChI=1S/C12H13ClN6O4/c13-11-17-4-5-7(20)6(9(15)21)8(14)19(10(5)18-11)3-1-2-16-12(22)23/h4,16H,1-3,14H2,(H2,15,21)(H,22,23)
InChIKeyKVXOHHHEATVULB-UHFFFAOYSA-N
MW340.73 g/mol
LogP-0.22
Rot. Bonds5

About 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid

3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid (PubChem CID 89106713) has the molecular formula C12H13ClN6O4 and a molecular weight of 340.73 g/mol. Its IUPAC name is 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid.

Molecular Properties

Compound Name3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid
PubChem CID89106713
Molecular FormulaC12H13ClN6O4
Molecular Weight340.73 g/mol
Exact Mass340.07
IUPAC Name3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid
SMILESNC(=O)c1c(N)n(CCCNC(=O)O)c2nc(Cl)ncc2c1=O
InChIInChI=1S/C12H13ClN6O4/c13-11-17-4-5-7(20)6(9(15)21)8(14)19(10(5)18-11)3-1-2-16-12(22)23/h4,16H,1-3,14H2,(H2,15,21)(H,22,23)
InChIKeyKVXOHHHEATVULB-UHFFFAOYSA-N
XLogP-0.22
TPSA166.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid?
The IUPAC name of 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid (CID 89106713) is 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid.
What is the SMILES notation for 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid?
The canonical SMILES for 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid is NC(=O)c1c(N)n(CCCNC(=O)O)c2nc(Cl)ncc2c1=O.
What is the InChIKey of 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid?
The InChIKey is KVXOHHHEATVULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O4/c13-11-17-4-5-7(20)6(9(15)21)8(14)19(10(5)18-11)3-1-2-16-12(22)23/h4,16H,1-3,14H2,(H2,15,21)(H,22,23).
What are the key properties of 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid?
3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid has a molecular weight of 340.73 g/mol, XLogP of -0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-6-carbamoyl-2-chloro-5-oxopyrido[2,3-d]pyrimidin-8-yl)propylcarbamic acid is sourced from PubChem (CID 89106713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).