(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

C25H30N6O4 — CID 69072634

IUPAC(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C25H30N6O4/c1-29-12-14-30(15-13-29)20-6-4-19(5-7-20)27-24-26-11-10-23(28-24)31(25(32)33)17-18-16-21(34-2)8-9-22(18)35-3/h4-11,16H,12-15,17H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyZROBYRJDQOVWOV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.67
Rot. Bonds8

About (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid

(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69072634) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69072634
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIInChI=1S/C25H30N6O4/c1-29-12-14-30(15-13-29)20-6-4-19(5-7-20)27-24-26-11-10-23(28-24)31(25(32)33)17-18-16-21(34-2)8-9-22(18)35-3/h4-11,16H,12-15,17H2,1-3H3,(H,32,33)(H,26,27,28)
InChIKeyZROBYRJDQOVWOV-UHFFFAOYSA-N
XLogP3.67
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
CID 69065844
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69069993
(2,4,6-trimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
CID 69066257
2-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 78807074
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 69202733
[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
CID 154456172
(2,6-dimethylphenyl) N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-[(2,5-dimethoxyphenyl)methyl]carbamate
CID 69069401
(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456391
(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
CID 69066681
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69065619

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (CID 69072634) is (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is ZROBYRJDQOVWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-29-12-14-30(15-13-29)20-6-4-19(5-7-20)27-24-26-11-10-23(28-24)31(25(32)33)17-18-16-21(34-2)8-9-22(18)35-3/h4-11,16H,12-15,17H2,1-3H3,(H,32,33)(H,26,27,28).
What are the key properties of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 478.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69072634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).