4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine

C14H22N4 — CID 135271020

IUPAC4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
SMILESCCCC#Cc1c(C)nc(N)nc1NCCCC
InChIInChI=1S/C14H22N4/c1-4-6-8-9-12-11(3)17-14(15)18-13(12)16-10-7-5-2/h4-7,10H2,1-3H3,(H3,15,16,17,18)
InChIKeyCJSLGPXZDUIWKZ-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.73
Rot. Bonds5

About 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine (PubChem CID 135271020) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
PubChem CID135271020
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
SMILESCCCC#Cc1c(C)nc(N)nc1NCCCC
InChIInChI=1S/C14H22N4/c1-4-6-8-9-12-11(3)17-14(15)18-13(12)16-10-7-5-2/h4-7,10H2,1-3H3,(H3,15,16,17,18)
InChIKeyCJSLGPXZDUIWKZ-UHFFFAOYSA-N
XLogP2.73
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Pyrimidinediamine, 5-(cyclopentylethynyl)-6-methyl-
CID 492149
6-Methyl-5-(3-methylpent-1-ynyl)pyrimidine-2,4-diamine
CID 492150
4,5-dimethyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994950
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-5-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271012
6-methyl-2-N,4-N-di(propan-2-yl)pyrimidine-2,4-diamine
CID 46225978
5-Iodo-6-methyl-n4-pentylpyrimidine-2,4-diamine
CID 68417258
5-bromo-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 130708144
4-N-butyl-5-iodo-6-methylpyrimidine-2,4-diamine
CID 134106001
4-N-butyl-5,6-dimethylpyrimidine-2,4-diamine
CID 135271001
4-N-butyl-5-ethyl-6-methylpyrimidine-2,4-diamine
CID 135271011
4-N-butyl-6-methyl-5-(3-piperidin-1-ylprop-1-ynyl)pyrimidine-2,4-diamine
CID 135271013

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine (CID 135271020) is 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine is CCCC#Cc1c(C)nc(N)nc1NCCCC.
What is the InChIKey of 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine?
The InChIKey is CJSLGPXZDUIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-4-6-8-9-12-11(3)17-14(15)18-13(12)16-10-7-5-2/h4-7,10H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine has a molecular weight of 246.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).