(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid

C29H38N6O5 — CID 69065619

IUPAC(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3cccc(C(=O)NCCCCCCN(C)C)c3)n2)c1
InChIInChI=1S/C29H38N6O5/c1-34(2)17-8-6-5-7-15-30-27(36)21-10-9-11-23(18-21)32-28-31-16-14-26(33-28)35(29(37)38)20-22-19-24(39-3)12-13-25(22)40-4/h9-14,16,18-19H,5-8,15,17,20H2,1-4H3,(H,30,36)(H,37,38)(H,31,32,33)
InChIKeyMBRPPBYNATUKHE-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.77
Rot. Bonds15

About (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid

(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69065619) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69065619
Molecular FormulaC29H38N6O5
Molecular Weight550.66 g/mol
Exact Mass550.29
IUPAC Name(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3cccc(C(=O)NCCCCCCN(C)C)c3)n2)c1
InChIInChI=1S/C29H38N6O5/c1-34(2)17-8-6-5-7-15-30-27(36)21-10-9-11-23(18-21)32-28-31-16-14-26(33-28)35(29(37)38)20-22-19-24(39-3)12-13-25(22)40-4/h9-14,16,18-19H,5-8,15,17,20H2,1-4H3,(H,30,36)(H,37,38)(H,31,32,33)
InChIKeyMBRPPBYNATUKHE-UHFFFAOYSA-N
XLogP4.77
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
CID 69066681
N-[3-(dimethylamino)propyl]-2-(3-methoxyanilino)pyridine-4-carboxamide
CID 109168244
[2-[3-[2-(diethylamino)ethylcarbamoyl]anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]carbamic acid
CID 69204353
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69063116
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
N-[3-(dimethylamino)propyl]-3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623508
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
CID 69065844
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
(2,6-dimethylphenyl) N-[2-[4-[4-(diethylamino)butylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69059580
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid (CID 69065619) is (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3cccc(C(=O)NCCCCCCN(C)C)c3)n2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is MBRPPBYNATUKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-34(2)17-8-6-5-7-15-30-27(36)21-10-9-11-23(18-21)32-28-31-16-14-26(33-28)35(29(37)38)20-22-19-24(39-3)12-13-25(22)40-4/h9-14,16,18-19H,5-8,15,17,20H2,1-4H3,(H,30,36)(H,37,38)(H,31,32,33).
What are the key properties of (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid?
(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 550.66 g/mol, XLogP of 4.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69065619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).