1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone

C13H15ClN6O2 — CID 59647859

IUPAC1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N2CCN(C(=O)CO)CC2)c2nc(Cl)ccc2n1
InChIInChI=1S/C13H15ClN6O2/c14-9-2-1-8-11(17-9)12(18-13(15)16-8)20-5-3-19(4-6-20)10(22)7-21/h1-2,21H,3-7H2,(H2,15,16,18)
InChIKeyXQFKNNLWJGZEPS-UHFFFAOYSA-N
MW322.76 g/mol
LogP-0.10
Rot. Bonds2

About 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone

1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone (PubChem CID 59647859) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone
PubChem CID59647859
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone
SMILESNc1nc(N2CCN(C(=O)CO)CC2)c2nc(Cl)ccc2n1
InChIInChI=1S/C13H15ClN6O2/c14-9-2-1-8-11(17-9)12(18-13(15)16-8)20-5-3-19(4-6-20)10(22)7-21/h1-2,21H,3-7H2,(H2,15,16,18)
InChIKeyXQFKNNLWJGZEPS-UHFFFAOYSA-N
XLogP-0.10
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US9592235, Example 60
CID 72704129
2-Amino-4-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-(4-fluorophenyl)-pyrido[3,2-d]pyrimidine
CID 59647790
(2S)-2-[(2-amino-6-chloro-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 122598706
2-[(2-Amino-6-chloro-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 155198949
4-(6-Chloropyrido[3,2-d]pyrimidin-4-yl)-1-(2-fluorophenyl)piperazin-2-one
CID 170641385
(6R)-6-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]morpholin-3-one
CID 129387332
4-(2,6-Dichloropyrido[3,2-d]pyrimidin-4-yl)morpholine
CID 53488053
6-Chloro-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-2-ylamine
CID 57698330
6-chloro-4-N-(2-methoxyethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58019812
N-((2-chloro-4-morpholinopyrido[3,2-d]pyrimidin-6-yl)methyl)isobutyramide
CID 58404955
(2-Chloro-4-morpholinopyrido[3,2-D]pyrimidin-6-YL)methanamine
CID 58405006
N-((2-chloro-4-morpholinopyrido[3,2-d]pyrimidin-6-yl)methyl)pivalamide
CID 58405010

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone (CID 59647859) is 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone is Nc1nc(N2CCN(C(=O)CO)CC2)c2nc(Cl)ccc2n1.
What is the InChIKey of 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is XQFKNNLWJGZEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c14-9-2-1-8-11(17-9)12(18-13(15)16-8)20-5-3-19(4-6-20)10(22)7-21/h1-2,21H,3-7H2,(H2,15,16,18).
What are the key properties of 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone?
1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 322.76 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 59647859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).