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

C18H21FN4OS — CID 70142715

IUPAC(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](C2CC2)[C@@](C)(C2CC(c3cccnc3F)=CS2)N=C1N
InChIInChI=1S/C18H21FN4OS/c1-18(14(10-5-6-10)16(24)23(2)17(20)22-18)13-8-11(9-25-13)12-4-3-7-21-15(12)19/h3-4,7,9-10,13-14H,5-6,8H2,1-2H3,(H2,20,22)/t13?,14-,18+/m0/s1
InChIKeyZFHWVCSDWCAHHG-VVPPIPSKSA-N
MW360.46 g/mol
LogP2.64
Rot. Bonds3

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

(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 70142715) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID70142715
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](C2CC2)[C@@](C)(C2CC(c3cccnc3F)=CS2)N=C1N
InChIInChI=1S/C18H21FN4OS/c1-18(14(10-5-6-10)16(24)23(2)17(20)22-18)13-8-11(9-25-13)12-4-3-7-21-15(12)19/h3-4,7,9-10,13-14H,5-6,8H2,1-2H3,(H2,20,22)/t13?,14-,18+/m0/s1
InChIKeyZFHWVCSDWCAHHG-VVPPIPSKSA-N
XLogP2.64
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.64
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 (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 70142715) is (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](C2CC2)[C@@](C)(C2CC(c3cccnc3F)=CS2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is ZFHWVCSDWCAHHG-VVPPIPSKSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-18(14(10-5-6-10)16(24)23(2)17(20)22-18)13-8-11(9-25-13)12-4-3-7-21-15(12)19/h3-4,7,9-10,13-14H,5-6,8H2,1-2H3,(H2,20,22)/t13?,14-,18+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 360.46 g/mol, XLogP of 2.64, 3 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-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 70142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).