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

C18H17ClN4OS — CID 71449357

IUPAC(6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)c(Cl)s2)c1
InChIInChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(16(19)25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
InChIKeyBIJGCEOIVVAQBS-SFHVURJKSA-N
MW372.88 g/mol
LogP3.23
Rot. Bonds2

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

(6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 71449357) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID71449357
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name(6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)c(Cl)s2)c1
InChIInChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(16(19)25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
InChIKeyBIJGCEOIVVAQBS-SFHVURJKSA-N
XLogP3.23
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 71449357) is (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)c(Cl)s2)c1.
What is the InChIKey of (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is BIJGCEOIVVAQBS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(16(19)25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1.
What are the key properties of (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 372.88 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 71449357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).