(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C26H27FN4O — CID 89248446

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2=CC=C(C3CC3)CC2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N
InChIInChI=1S/C26H27FN4O/c1-26(21-5-3-4-19(12-21)20-13-22(27)15-29-14-20)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16/h3-5,8,10,12-16,23H,6-7,9,11H2,1-2H3,(H2,28,30)/t23-,26-/m1/s1
InChIKeyOGPVKYCEANNPQC-ZEQKJWHPSA-N
MW430.53 g/mol
LogP4.56
Rot. Bonds4

About (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89248446) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89248446
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2=CC=C(C3CC3)CC2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N
InChIInChI=1S/C26H27FN4O/c1-26(21-5-3-4-19(12-21)20-13-22(27)15-29-14-20)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16/h3-5,8,10,12-16,23H,6-7,9,11H2,1-2H3,(H2,28,30)/t23-,26-/m1/s1
InChIKeyOGPVKYCEANNPQC-ZEQKJWHPSA-N
XLogP4.56
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89248446) is (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2=CC=C(C3CC3)CC2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is OGPVKYCEANNPQC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-26(21-5-3-4-19(12-21)20-13-22(27)15-29-14-20)23(24(32)31(2)25(28)30-26)18-10-8-17(9-11-18)16-6-7-16/h3-5,8,10,12-16,23H,6-7,9,11H2,1-2H3,(H2,28,30)/t23-,26-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-6-[3-(5-fluoro-3-pyridinyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89248446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).