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

C19H22N4O2S — CID 59387065

IUPAC(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1
InChIInChI=1S/C19H22N4O2S/c1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12/h6-11,16H,4-5H2,1-3H3,(H2,20,22)/t16-,19-/m1/s1
InChIKeyKVCLWIKEXZBISG-VQIMIIECSA-N
MW370.48 g/mol
LogP2.85
Rot. Bonds4

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

(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387065) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387065
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCOc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1
InChIInChI=1S/C19H22N4O2S/c1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12/h6-11,16H,4-5H2,1-3H3,(H2,20,22)/t16-,19-/m1/s1
InChIKeyKVCLWIKEXZBISG-VQIMIIECSA-N
XLogP2.85
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387065) is (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-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-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is COc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)c2)c1.
What is the InChIKey of (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is KVCLWIKEXZBISG-VQIMIIECSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-19(16(11-4-5-11)17(24)23(2)18(20)22-19)15-7-13(10-26-15)12-6-14(25-3)9-21-8-12/h6-11,16H,4-5H2,1-3H3,(H2,20,22)/t16-,19-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 370.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-cyclopropyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).