4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine

C11H16N4 — CID 135271027

IUPAC4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine
SMILESC#Cc1c(C)nc(N)nc1NCCCC
InChIInChI=1S/C11H16N4/c1-4-6-7-13-10-9(5-2)8(3)14-11(12)15-10/h2H,4,6-7H2,1,3H3,(H3,12,13,14,15)
InChIKeyIDFGHWVAVWVEOJ-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.56
Rot. Bonds4

About 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine

4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine (PubChem CID 135271027) has the molecular formula C11H16N4 and a molecular weight of 204.28 g/mol. Its IUPAC name is 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine
PubChem CID135271027
Molecular FormulaC11H16N4
Molecular Weight204.28 g/mol
Exact Mass204.14
IUPAC Name4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine
SMILESC#Cc1c(C)nc(N)nc1NCCCC
InChIInChI=1S/C11H16N4/c1-4-6-7-13-10-9(5-2)8(3)14-11(12)15-10/h2H,4,6-7H2,1,3H3,(H3,12,13,14,15)
InChIKeyIDFGHWVAVWVEOJ-UHFFFAOYSA-N
XLogP1.56
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.56
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

4,5-dimethyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994950
2,4-Pyrimidinediamine, 5-(cyclopentylethynyl)-6-methyl-
CID 492149
6-Methyl-5-(3-methylpent-1-ynyl)pyrimidine-2,4-diamine
CID 492150
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
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
4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
CID 135271020
4-N-butyl-6-methyl-5-(2-trimethylsilylethynyl)pyrimidine-2,4-diamine
CID 137657602
2,5,6-Trimethyl-1,4-dihydropyrimidin-4-imine
CID 61949943

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine (CID 135271027) is 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine is C#Cc1c(C)nc(N)nc1NCCCC.
What is the InChIKey of 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is IDFGHWVAVWVEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4/c1-4-6-7-13-10-9(5-2)8(3)14-11(12)15-10/h2H,4,6-7H2,1,3H3,(H3,12,13,14,15).
What are the key properties of 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine?
4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 204.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).