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

C26H30N4OS — CID 59387319

IUPAC(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C26H30N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-15,22H,1-6H3,(H2,27,29)/t22?,26-/m1/s1
InChIKeySKBPHTBJZOXCHX-ZWAGFTRDSA-N
MW446.62 g/mol
LogP5.20
Rot. Bonds3

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

(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59387319) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59387319
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)c1
InChIInChI=1S/C26H30N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-15,22H,1-6H3,(H2,27,29)/t22?,26-/m1/s1
InChIKeySKBPHTBJZOXCHX-ZWAGFTRDSA-N
XLogP5.20
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 59387319) is (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc(C(C)(C)C)cc3)c2)c1.
What is the InChIKey of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is SKBPHTBJZOXCHX-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-16-11-18(14-28-13-16)19-12-21(32-15-19)26(5)22(23(31)30(6)24(27)29-26)17-7-9-20(10-8-17)25(2,3)4/h7-15,22H,1-6H3,(H2,27,29)/t22?,26-/m1/s1.
What are the key properties of (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 446.62 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).