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

C19H18N4O — CID 59025371

IUPAC(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC#Cc1cccc(-c2ccnc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H18N4O/c1-4-13-6-5-7-14(10-13)15-8-9-21-16(11-15)19(2)12-17(24)23(3)18(20)22-19/h1,5-11H,12H2,2-3H3,(H2,20,22)/t19-/m0/s1
InChIKeyIQSHCDFZYQNUSE-IBGZPJMESA-N
MW318.38 g/mol
LogP2.12
Rot. Bonds2

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

(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59025371) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59025371
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC#Cc1cccc(-c2ccnc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIInChI=1S/C19H18N4O/c1-4-13-6-5-7-14(10-13)15-8-9-21-16(11-15)19(2)12-17(24)23(3)18(20)22-19/h1,5-11H,12H2,2-3H3,(H2,20,22)/t19-/m0/s1
InChIKeyIQSHCDFZYQNUSE-IBGZPJMESA-N
XLogP2.12
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59025371) is (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one is C#Cc1cccc(-c2ccnc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.
What is the InChIKey of (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is IQSHCDFZYQNUSE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4O/c1-4-13-6-5-7-14(10-13)15-8-9-21-16(11-15)19(2)12-17(24)23(3)18(20)22-19/h1,5-11H,12H2,2-3H3,(H2,20,22)/t19-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 318.38 g/mol, XLogP of 2.12, 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-[4-(3-ethynylphenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59025371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).