(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C33H38N6O4 — CID 69066257

IUPAC(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C33H38N6O4/c1-22-19-23(2)31(24(3)20-22)43-33(40)39(28-12-11-27(41-5)21-29(28)42-6)30-13-14-34-32(36-30)35-25-7-9-26(10-8-25)38-17-15-37(4)16-18-38/h7-14,19-21H,15-18H2,1-6H3,(H,34,35,36)
InChIKeyOUDJIEZNHXVEKC-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.25
Rot. Bonds8

About (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69066257) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
PubChem CID69066257
Molecular FormulaC33H38N6O4
Molecular Weight582.71 g/mol
Exact Mass582.30
IUPAC Name(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
InChIInChI=1S/C33H38N6O4/c1-22-19-23(2)31(24(3)20-22)43-33(40)39(28-12-11-27(41-5)21-29(28)42-6)30-13-14-34-32(36-30)35-25-7-9-26(10-8-25)38-17-15-37(4)16-18-38/h7-14,19-21H,15-18H2,1-6H3,(H,34,35,36)
InChIKeyOUDJIEZNHXVEKC-UHFFFAOYSA-N
XLogP6.25
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159
(2,6-dimethylphenyl) N-(2-ethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69062433
(2,4,6-trimethylphenyl) N-[2-[4-[2-(diethylamino)ethyl-methylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69065413
(2,3,6-trimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 166675854
[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
CID 154456172
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
pyridin-3-ylmethyl N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69201258
(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,5-dimethoxyphenyl)carbamate
CID 69066745
(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69063441
(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl) N-(2,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]carbamate
CID 146253608
methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate
CID 69065672

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 69066257) is (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is OUDJIEZNHXVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-22-19-23(2)31(24(3)20-22)43-33(40)39(28-12-11-27(41-5)21-29(28)42-6)30-13-14-34-32(36-30)35-25-7-9-26(10-8-25)38-17-15-37(4)16-18-38/h7-14,19-21H,15-18H2,1-6H3,(H,34,35,36).
What are the key properties of (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 582.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69066257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).