N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide

C29H29ClN4O4 — CID 127024755

IUPACN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide
SMILESCc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C29H29ClN4O4/c1-19-17-31-29(30)32-27(19)21-7-9-22(10-8-21)34(28(37)25-12-11-23(35)16-26(25)36)18-20-5-4-6-24(15-20)38-14-13-33(2)3/h4-12,15-17,35-36H,13-14,18H2,1-3H3
InChIKeyUKVBAJDPXOGHTO-UHFFFAOYSA-N
MW533.03 g/mol
LogP5.30
Rot. Bonds9

About N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide (PubChem CID 127024755) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide
PubChem CID127024755
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC NameN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide
SMILESCc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C29H29ClN4O4/c1-19-17-31-29(30)32-27(19)21-7-9-22(10-8-21)34(28(37)25-12-11-23(35)16-26(25)36)18-20-5-4-6-24(15-20)38-14-13-33(2)3/h4-12,15-17,35-36H,13-14,18H2,1-3H3
InChIKeyUKVBAJDPXOGHTO-UHFFFAOYSA-N
XLogP5.30
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide?
The IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide (CID 127024755) is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide?
The canonical SMILES for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide is Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN(C)C)c2)C(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide?
The InChIKey is UKVBAJDPXOGHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-19-17-31-29(30)32-27(19)21-7-9-22(10-8-21)34(28(37)25-12-11-23(35)16-26(25)36)18-20-5-4-6-24(15-20)38-14-13-33(2)3/h4-12,15-17,35-36H,13-14,18H2,1-3H3.
What are the key properties of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide?
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide has a molecular weight of 533.03 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2,4-dihydroxybenzamide is sourced from PubChem (CID 127024755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).