2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile

C23H25BrN6O3 — CID 156831634

IUPAC2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3CN(C)CC#N)n2)cc(OC)c1OC
InChIInChI=1S/C23H25BrN6O3/c1-30(10-9-25)14-15-7-5-6-8-18(15)28-22-17(24)13-26-23(29-22)27-16-11-19(31-2)21(33-4)20(12-16)32-3/h5-8,11-13H,10,14H2,1-4H3,(H2,26,27,28,29)
InChIKeyMANCVZGQBPDHKF-UHFFFAOYSA-N
MW513.40 g/mol
LogP4.71
Rot. Bonds10

About 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile

2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile (PubChem CID 156831634) has the molecular formula C23H25BrN6O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
PubChem CID156831634
Molecular FormulaC23H25BrN6O3
Molecular Weight513.40 g/mol
Exact Mass512.12
IUPAC Name2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
SMILESCOc1cc(Nc2ncc(Br)c(Nc3ccccc3CN(C)CC#N)n2)cc(OC)c1OC
InChIInChI=1S/C23H25BrN6O3/c1-30(10-9-25)14-15-7-5-6-8-18(15)28-22-17(24)13-26-23(29-22)27-16-11-19(31-2)21(33-4)20(12-16)32-3/h5-8,11-13H,10,14H2,1-4H3,(H2,26,27,28,29)
InChIKeyMANCVZGQBPDHKF-UHFFFAOYSA-N
XLogP4.71
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile with MolForge

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Related Compounds

[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
CID 68796093
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
5-bromo-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 106262690
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 67203539
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile?
The IUPAC name of 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile (CID 156831634) is 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile is COc1cc(Nc2ncc(Br)c(Nc3ccccc3CN(C)CC#N)n2)cc(OC)c1OC.
What is the InChIKey of 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile?
The InChIKey is MANCVZGQBPDHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O3/c1-30(10-9-25)14-15-7-5-6-8-18(15)28-22-17(24)13-26-23(29-22)27-16-11-19(31-2)21(33-4)20(12-16)32-3/h5-8,11-13H,10,14H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile?
2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile has a molecular weight of 513.40 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile is sourced from PubChem (CID 156831634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).