5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine

C27H34N4O4 — CID 22636972

IUPAC5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC2CCCC2)c1-c1ccc(OCOC)cc1
InChIInChI=1S/C27H34N4O4/c1-3-33-23-13-19(12-21-15-30-27(29)31-26(21)28)14-24(34-16-18-6-4-5-7-18)25(23)20-8-10-22(11-9-20)35-17-32-2/h8-11,13-15,18H,3-7,12,16-17H2,1-2H3,(H4,28,29,30,31)
InChIKeyNLWWQQJTKVBEMZ-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.85
Rot. Bonds11

About 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636972) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636972
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC2CCCC2)c1-c1ccc(OCOC)cc1
InChIInChI=1S/C27H34N4O4/c1-3-33-23-13-19(12-21-15-30-27(29)31-26(21)28)14-24(34-16-18-6-4-5-7-18)25(23)20-8-10-22(11-9-20)35-17-32-2/h8-11,13-15,18H,3-7,12,16-17H2,1-2H3,(H4,28,29,30,31)
InChIKeyNLWWQQJTKVBEMZ-UHFFFAOYSA-N
XLogP4.85
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-[[3-ethoxy-4-[4-(methoxymethoxy)phenyl]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636839
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 22636845
4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-6-[2-(oxan-2-yl)ethoxy]phenyl]phenol
CID 22636859
5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637019
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
CID 22637026
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(2,4-dimethoxyphenyl)-3-ethoxyphenol
CID 70131470
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine (CID 22636972) is 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC2CCCC2)c1-c1ccc(OCOC)cc1.
What is the InChIKey of 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is NLWWQQJTKVBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-3-33-23-13-19(12-21-15-30-27(29)31-26(21)28)14-24(34-16-18-6-4-5-7-18)25(23)20-8-10-22(11-9-20)35-17-32-2/h8-11,13-15,18H,3-7,12,16-17H2,1-2H3,(H4,28,29,30,31).
What are the key properties of 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 478.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).