4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine

C19H30N4O — CID 134569048

IUPAC4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCCCC1C=CC=CC1
InChIInChI=1S/C19H30N4O/c1-2-3-13-21-18-17(15-22-19(20)23-18)24-14-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10,15-16H,2-3,5,8-9,11-14H2,1H3,(H3,20,21,22,23)
InChIKeyAVKBLRCXRNWIMV-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.34
Rot. Bonds11

About 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine

4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine (PubChem CID 134569048) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
PubChem CID134569048
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCCCCCC1C=CC=CC1
InChIInChI=1S/C19H30N4O/c1-2-3-13-21-18-17(15-22-19(20)23-18)24-14-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10,15-16H,2-3,5,8-9,11-14H2,1H3,(H3,20,21,22,23)
InChIKeyAVKBLRCXRNWIMV-UHFFFAOYSA-N
XLogP4.34
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine
CID 134568892
4-N-butyl-5-[(2-methyl-2,3-dihydropyridin-6-yl)methoxy]pyrimidine-2,4-diamine
CID 134569361
ethyl N-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethyl]carbamate
CID 70856475
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
CID 89037212
CID 89037212
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
CID 135252889
4-N-butyl-5-[[5-(1,1-difluoropropyl)furan-2-yl]methoxy]pyrimidine-2,4-diamine
CID 123251818
4-N-butyl-5-[2-(4-cyclopentyloxy-5-methoxy-2-pyridinyl)ethyl]pyrimidine-2,4-diamine
CID 134569274

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine (CID 134569048) is 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCCCCCC1C=CC=CC1.
What is the InChIKey of 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine?
The InChIKey is AVKBLRCXRNWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-2-3-13-21-18-17(15-22-19(20)23-18)24-14-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10,15-16H,2-3,5,8-9,11-14H2,1H3,(H3,20,21,22,23).
What are the key properties of 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine?
4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine has a molecular weight of 330.48 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 134569048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).