2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine

C37H33BrN12O2 — CID 161079647

IUPAC2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
SMILESCc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Br)cc2)n1.Cc1nc2ccccc2n1C1=CC(N)=NC(N)(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C19H18N6O2.C18H15BrN6/c1-11-22-13-4-2-3-5-14(13)25(11)18-9-17(20)23-19(21,24-18)12-6-7-15-16(8-12)27-10-26-15;1-11-21-14-4-2-3-5-15(14)25(11)17-10-16(20)23-18(24-17)22-13-8-6-12(19)7-9-13/h2-9,24H,10,21H2,1H3,(H2,20,23);2-10H,1H3,(H3,20,22,23,24)
InChIKeyUFSZGTGHGMGGSH-UHFFFAOYSA-N
MW757.66 g/mol
LogP5.81
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine

2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine (PubChem CID 161079647) has the molecular formula C37H33BrN12O2 and a molecular weight of 757.66 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
PubChem CID161079647
Molecular FormulaC37H33BrN12O2
Molecular Weight757.66 g/mol
Exact Mass756.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
SMILESCc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Br)cc2)n1.Cc1nc2ccccc2n1C1=CC(N)=NC(N)(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C19H18N6O2.C18H15BrN6/c1-11-22-13-4-2-3-5-14(13)25(11)18-9-17(20)23-19(21,24-18)12-6-7-15-16(8-12)27-10-26-15;1-11-21-14-4-2-3-5-15(14)25(11)17-10-16(20)23-18(24-17)22-13-8-6-12(19)7-9-13/h2-9,24H,10,21H2,1H3,(H2,20,23);2-10H,1H3,(H3,20,22,23,24)
InChIKeyUFSZGTGHGMGGSH-UHFFFAOYSA-N
XLogP5.81
TPSA194.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.66
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-(2,6-dimethylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 122425052
2-N-(4-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyridine-2,4-diamine
CID 118101571
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112922222
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2-methylbenzimidazol-1-yl)methanone
CID 84555028
2-[[4-(1,3-benzodioxol-5-ylamino)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]ethanol;2-N-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;6-(2-methylbenzimidazol-1-yl)-2-N-quinolin-3-yl-1,3,5-triazine-2,4-diamine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 158466051
N-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112924003
6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 77050703
2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160778601
2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 159014037
2-N-(4-bromophenyl)-6-(4-fluoro-2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 118101958
N-(4-bromophenyl)-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112927693
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 3952613

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine (CID 161079647) is 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine is Cc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Br)cc2)n1.Cc1nc2ccccc2n1C1=CC(N)=NC(N)(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The InChIKey is UFSZGTGHGMGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2.C18H15BrN6/c1-11-22-13-4-2-3-5-14(13)25(11)18-9-17(20)23-19(21,24-18)12-6-7-15-16(8-12)27-10-26-15;1-11-21-14-4-2-3-5-15(14)25(11)17-10-16(20)23-18(24-17)22-13-8-6-12(19)7-9-13/h2-9,24H,10,21H2,1H3,(H2,20,23);2-10H,1H3,(H3,20,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine has a molecular weight of 757.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(4-bromophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161079647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).