N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide

C26H31N5O2 — CID 11419444

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide
SMILESCCc1cc(-c2c(N)nc(N)nc2COCc2ccccc2)ccc1NC(=O)C1CCCC1
InChIInChI=1S/C26H31N5O2/c1-2-18-14-20(12-13-21(18)29-25(32)19-10-6-7-11-19)23-22(30-26(28)31-24(23)27)16-33-15-17-8-4-3-5-9-17/h3-5,8-9,12-14,19H,2,6-7,10-11,15-16H2,1H3,(H,29,32)(H4,27,28,30,31)
InChIKeyIUTGZULFQSIFRN-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.72
Rot. Bonds8

About N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide (PubChem CID 11419444) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide
PubChem CID11419444
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide
SMILESCCc1cc(-c2c(N)nc(N)nc2COCc2ccccc2)ccc1NC(=O)C1CCCC1
InChIInChI=1S/C26H31N5O2/c1-2-18-14-20(12-13-21(18)29-25(32)19-10-6-7-11-19)23-22(30-26(28)31-24(23)27)16-33-15-17-8-4-3-5-9-17/h3-5,8-9,12-14,19H,2,6-7,10-11,15-16H2,1H3,(H,29,32)(H4,27,28,30,31)
InChIKeyIUTGZULFQSIFRN-UHFFFAOYSA-N
XLogP4.72
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide (CID 11419444) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide is CCc1cc(-c2c(N)nc(N)nc2COCc2ccccc2)ccc1NC(=O)C1CCCC1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide?
The InChIKey is IUTGZULFQSIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-2-18-14-20(12-13-21(18)29-25(32)19-10-6-7-11-19)23-22(30-26(28)31-24(23)27)16-33-15-17-8-4-3-5-9-17/h3-5,8-9,12-14,19H,2,6-7,10-11,15-16H2,1H3,(H,29,32)(H4,27,28,30,31).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]-2-ethylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 11419444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).