(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C25H27N5OS — CID 89005057

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)nc(C)n1
InChIInChI=1S/C25H27N5OS/c1-14-11-20(28-15(2)27-14)19-12-21(32-13-19)25(3)22(23(31)30(4)24(26)29-25)18-9-7-17(8-10-18)16-5-6-16/h7-13,16,22H,5-6H2,1-4H3,(H2,26,29)/t22-,25-/m1/s1
InChIKeyAJKYUGVMBACZSK-RCZVLFRGSA-N
MW445.59 g/mol
LogP4.49
Rot. Bonds4

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

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89005057) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89005057
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)nc(C)n1
InChIInChI=1S/C25H27N5OS/c1-14-11-20(28-15(2)27-14)19-12-21(32-13-19)25(3)22(23(31)30(4)24(26)29-25)18-9-7-17(8-10-18)16-5-6-16/h7-13,16,22H,5-6H2,1-4H3,(H2,26,29)/t22-,25-/m1/s1
InChIKeyAJKYUGVMBACZSK-RCZVLFRGSA-N
XLogP4.49
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.49
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-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89005057) is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)nc(C)n1.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is AJKYUGVMBACZSK-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-14-11-20(28-15(2)27-14)19-12-21(32-13-19)25(3)22(23(31)30(4)24(26)29-25)18-9-7-17(8-10-18)16-5-6-16/h7-13,16,22H,5-6H2,1-4H3,(H2,26,29)/t22-,25-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 445.59 g/mol, XLogP of 4.49, 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-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89005057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).