(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one

C28H27N5O — CID 24867187

About (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one (PubChem CID 24867187) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one
• PubChem CID: 24867187
• Molecular Formula: C28H27N5O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.22
• IUPAC Name: (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one
• SMILES: CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)ccn2)c1
• InChI: InChI=1S/C28H27N5O/c1-4-5-18-14-22(17-30-16-18)24-15-23(12-13-31-24)28(2)25(26(34)33(3)27(29)32-28)21-10-8-20(9-11-21)19-6-7-19/h8-17,19,25H,6-7H2,1-3H3,(H2,29,32)/t25-,28+/m0/s1
• InChIKey: BKLXGRFDXYEPIT-LBNVMWSVSA-N
• XLogP: 4.18
• TPSA: 84.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one?

The IUPAC name of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one (CID 24867187) is (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one.

What is the SMILES notation for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one?

The canonical SMILES for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one is CC#Cc1cncc(-c2cc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)ccn2)c1.

What is the InChIKey of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one?

The InChIKey is BKLXGRFDXYEPIT-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H27N5O/c1-4-5-18-14-22(17-30-16-18)24-15-23(12-13-31-24)28(2)25(26(34)33(3)27(29)32-28)21-10-8-20(9-11-21)19-6-7-19/h8-17,19,25H,6-7H2,1-3H3,(H2,29,32)/t25-,28+/m0/s1.

What are the key properties of (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one?

(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one has a molecular weight of 449.56 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 24867187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).