4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine

C20H30N4O2 — CID 134569380

IUPAC4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCc1ccc(C)c(OCC)c1
InChIInChI=1S/C20H30N4O2/c1-4-6-11-22-19-18(14-23-20(21)24-19)26-12-7-8-16-10-9-15(3)17(13-16)25-5-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,21,22,23,24)
InChIKeyWPFGUXHEUHGXNV-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.99
Rot. Bonds11

About 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine

4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine (PubChem CID 134569380) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
PubChem CID134569380
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCc1ccc(C)c(OCC)c1
InChIInChI=1S/C20H30N4O2/c1-4-6-11-22-19-18(14-23-20(21)24-19)26-12-7-8-16-10-9-15(3)17(13-16)25-5-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,21,22,23,24)
InChIKeyWPFGUXHEUHGXNV-UHFFFAOYSA-N
XLogP3.99
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89037212
CID 89037212
ethyl N-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethyl]carbamate
CID 70856475
4-N-butyl-5-[4-(3,4-diethylphenyl)butyl]pyrimidine-2,4-diamine
CID 134569287
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
CID 134569048
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
N-butyl-2-methyl-5-[3-(2,4,5-trimethoxyphenyl)propoxy]pyrimidin-4-amine
CID 134569035
3-[[2-amino-5-[3-(4-ethylphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135229069
4-N-butyl-5-[(2-methyl-2,3-dihydropyridin-6-yl)methoxy]pyrimidine-2,4-diamine
CID 134569361
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol
CID 70856449

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine (CID 134569380) is 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCCCc1ccc(C)c(OCC)c1.
What is the InChIKey of 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine?
The InChIKey is WPFGUXHEUHGXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-6-11-22-19-18(14-23-20(21)24-19)26-12-7-8-16-10-9-15(3)17(13-16)25-5-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H3,21,22,23,24).
What are the key properties of 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine?
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine has a molecular weight of 358.49 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 134569380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).