(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide

C23H19N5O2S — CID 40929656

IUPAC(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H19N5O2S/c1-14-19(21(29)25-15-8-3-2-4-9-15)20(18-12-7-13-31-18)27-22(24-14)28-23-26-16-10-5-6-11-17(16)30-23/h2-13,20H,1H3,(H,25,29)(H2,24,26,27,28)/t20-/m0/s1
InChIKeyCOPQUVLXZINPAP-FQEVSTJZSA-N
MW429.51 g/mol
LogP4.91
Rot. Bonds4

About (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide

(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 40929656) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
PubChem CID40929656
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C23H19N5O2S/c1-14-19(21(29)25-15-8-3-2-4-9-15)20(18-12-7-13-31-18)27-22(24-14)28-23-26-16-10-5-6-11-17(16)30-23/h2-13,20H,1H3,(H,25,29)(H2,24,26,27,28)/t20-/m0/s1
InChIKeyCOPQUVLXZINPAP-FQEVSTJZSA-N
XLogP4.91
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide (CID 40929656) is (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is COPQUVLXZINPAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-14-19(21(29)25-15-8-3-2-4-9-15)20(18-12-7-13-31-18)27-22(24-14)28-23-26-16-10-5-6-11-17(16)30-23/h2-13,20H,1H3,(H,25,29)(H2,24,26,27,28)/t20-/m0/s1.
What are the key properties of (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide?
(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 40929656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).