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

C21H15Cl2N7O2S — CID 156898600

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2cc(Cl)ccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H15Cl2N7O2S/c1-10-16(18(31)28-21-30-24-9-33-21)17(12-8-11(22)6-7-13(12)23)27-19(25-10)29-20-26-14-4-2-3-5-15(14)32-20/h2-9,17H,1H3,(H,28,30,31)(H2,25,26,27,29)
InChIKeyANQQQIDNPLRLQZ-UHFFFAOYSA-N
MW500.37 g/mol
LogP5.01
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898600) has the molecular formula C21H15Cl2N7O2S and a molecular weight of 500.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID156898600
Molecular FormulaC21H15Cl2N7O2S
Molecular Weight500.37 g/mol
Exact Mass499.04
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nncs2)C(c2cc(Cl)ccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIInChI=1S/C21H15Cl2N7O2S/c1-10-16(18(31)28-21-30-24-9-33-21)17(12-8-11(22)6-7-13(12)23)27-19(25-10)29-20-26-14-4-2-3-5-15(14)32-20/h2-9,17H,1H3,(H,28,30,31)(H2,25,26,27,29)
InChIKeyANQQQIDNPLRLQZ-UHFFFAOYSA-N
XLogP5.01
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.01
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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898600) is 2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nncs2)C(c2cc(Cl)ccc2Cl)N=C(Nc2nc3ccccc3o2)N1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is ANQQQIDNPLRLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N7O2S/c1-10-16(18(31)28-21-30-24-9-33-21)17(12-8-11(22)6-7-13(12)23)27-19(25-10)29-20-26-14-4-2-3-5-15(14)32-20/h2-9,17H,1H3,(H,28,30,31)(H2,25,26,27,29).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 500.37 g/mol, XLogP of 5.01, 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-(2,5-dichlorophenyl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).