2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

C21H16ClN7O2S — CID 156898975

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H16ClN7O2S/c1-11-16(18(30)27-21-29-23-10-32-21)17(12-6-2-3-7-13(12)22)26-19(24-11)28-20-25-14-8-4-5-9-15(14)31-20/h2-10,17H,1H3,(H,27,29,30)(H2,24,25,26,28)
InChIKeyDDMXDSYMVGCPIA-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.36
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898975) has the molecular formula C21H16ClN7O2S and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898975
Molecular FormulaC21H16ClN7O2S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H16ClN7O2S/c1-11-16(18(30)27-21-29-23-10-32-21)17(12-6-2-3-7-13(12)22)26-19(24-11)28-20-25-14-8-4-5-9-15(14)31-20/h2-10,17H,1H3,(H,27,29,30)(H2,24,25,26,28)
InChIKeyDDMXDSYMVGCPIA-UHFFFAOYSA-N
XLogP4.36
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898975) is 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nncs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is DDMXDSYMVGCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O2S/c1-11-16(18(30)27-21-29-23-10-32-21)17(12-6-2-3-7-13(12)22)26-19(24-11)28-20-25-14-8-4-5-9-15(14)31-20/h2-10,17H,1H3,(H,27,29,30)(H2,24,25,26,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 465.93 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).