N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide

C31H31ClN4O4 — CID 117967900

IUPACN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide
SMILESCC1=CN=C(N=C1C2=CC=C(C=C2)N(CC3=CC(=CC=C3)OCCN4CCCC4)C(=O)C5=C(C=C(C=C5)O)O)Cl
InChIInChI=1S/C31H31ClN4O4/c1-21-19-33-31(32)34-29(21)23-7-9-24(10-8-23)36(30(39)27-12-11-25(37)18-28(27)38)20-22-5-4-6-26(17-22)40-16-15-35-13-2-3-14-35/h4-12,17-19,37-38H,2-3,13-16,20H2,1H3
InChIKeyDXKWCTOGXYQRCA-UHFFFAOYSA-N
MW559.10 g/mol
LogP6.00
Rot. Bonds9

About N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide (PubChem CID 117967900) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide
PubChem CID117967900
Molecular FormulaC31H31ClN4O4
Molecular Weight559.10 g/mol
Exact Mass558.20
IUPAC NameN-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide
SMILESCC1=CN=C(N=C1C2=CC=C(C=C2)N(CC3=CC(=CC=C3)OCCN4CCCC4)C(=O)C5=C(C=C(C=C5)O)O)Cl
InChIInChI=1S/C31H31ClN4O4/c1-21-19-33-31(32)34-29(21)23-7-9-24(10-8-23)36(30(39)27-12-11-25(37)18-28(27)38)20-22-5-4-6-26(17-22)40-16-15-35-13-2-3-14-35/h4-12,17-19,37-38H,2-3,13-16,20H2,1H3
InChIKeyDXKWCTOGXYQRCA-UHFFFAOYSA-N
XLogP6.00
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity793

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 56.00
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]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide?
The IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide (CID 117967900) is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide?
The canonical SMILES for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide is CC1=CN=C(N=C1C2=CC=C(C=C2)N(CC3=CC(=CC=C3)OCCN4CCCC4)C(=O)C5=C(C=C(C=C5)O)O)Cl.
What is the InChIKey of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide?
The InChIKey is DXKWCTOGXYQRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-21-19-33-31(32)34-29(21)23-7-9-24(10-8-23)36(30(39)27-12-11-25(37)18-28(27)38)20-22-5-4-6-26(17-22)40-16-15-35-13-2-3-14-35/h4-12,17-19,37-38H,2-3,13-16,20H2,1H3.
What are the key properties of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide?
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide has a molecular weight of 559.10 g/mol, XLogP of 6.00, 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]-2,4-dihydroxy-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 117967900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).