(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C19H21FN4OS — CID 25003970

IUPAC(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)s2)cnc1F
InChIInChI=1S/C19H21FN4OS/c1-10-8-12(9-22-16(10)20)13-6-7-14(26-13)19(2)15(11-4-5-11)17(25)24(3)18(21)23-19/h6-9,11,15H,4-5H2,1-3H3,(H2,21,23)/t15-,19-/m1/s1
InChIKeyDYXKADLWOXAARG-DNVCBOLYSA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds3

About (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 25003970) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID25003970
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)s2)cnc1F
InChIInChI=1S/C19H21FN4OS/c1-10-8-12(9-22-16(10)20)13-6-7-14(26-13)19(2)15(11-4-5-11)17(25)24(3)18(21)23-19/h6-9,11,15H,4-5H2,1-3H3,(H2,21,23)/t15-,19-/m1/s1
InChIKeyDYXKADLWOXAARG-DNVCBOLYSA-N
XLogP3.29
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 25003970) is (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1cc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)s2)cnc1F.
What is the InChIKey of (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is DYXKADLWOXAARG-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-10-8-12(9-22-16(10)20)13-6-7-14(26-13)19(2)15(11-4-5-11)17(25)24(3)18(21)23-19/h6-9,11,15H,4-5H2,1-3H3,(H2,21,23)/t15-,19-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 25003970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).