(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C17H17ClN4O — CID 59388821

IUPAC(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N
InChIInChI=1S/C17H17ClN4O/c1-17(10-15(23)22(2)16(19)21-17)13-5-3-4-11(8-13)12-6-7-20-14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,21)/t17-/m0/s1
InChIKeyOZHAPCFBRHSPPB-KRWDZBQOSA-N
MW328.80 g/mol
LogP2.79
Rot. Bonds2

About (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59388821) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59388821
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N
InChIInChI=1S/C17H17ClN4O/c1-17(10-15(23)22(2)16(19)21-17)13-5-3-4-11(8-13)12-6-7-20-14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,21)/t17-/m0/s1
InChIKeyOZHAPCFBRHSPPB-KRWDZBQOSA-N
XLogP2.79
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59388821) is (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is OZHAPCFBRHSPPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-17(10-15(23)22(2)16(19)21-17)13-5-3-4-11(8-13)12-6-7-20-14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,21)/t17-/m0/s1.
What are the key properties of (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 328.80 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[3-(2-chloro-4-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59388821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).