4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

C12H22N6 — CID 24745833

IUPAC4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CC(NC)C2)nc(N)n1
InChIInChI=1S/C12H22N6/c1-3-4-5-15-10-6-11(17-12(13)16-10)18-7-9(8-18)14-2/h6,9,14H,3-5,7-8H2,1-2H3,(H3,13,15,16,17)
InChIKeyARHJXSZDMGENFD-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.68
Rot. Bonds6

About 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 24745833) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
PubChem CID24745833
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CC(NC)C2)nc(N)n1
InChIInChI=1S/C12H22N6/c1-3-4-5-15-10-6-11(17-12(13)16-10)18-7-9(8-18)14-2/h6,9,14H,3-5,7-8H2,1-2H3,(H3,13,15,16,17)
InChIKeyARHJXSZDMGENFD-UHFFFAOYSA-N
XLogP0.68
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216
1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048402
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-N-propylpyrimidine-2,4-diamine
CID 115563060
4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
CID 91407947
4-N-butyl-6-N-methylpyrimidine-2,4,6-triamine
CID 80784820
4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
CID 119050901
4-N-(cyclopropylmethyl)-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine
CID 91003699
4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 166198990
4-(2,2-dimethylpropyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42623810
4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 124731002
4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine;hydrochloride
CID 162341551
4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
CID 91131494

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (CID 24745833) is 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CC(NC)C2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is ARHJXSZDMGENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-3-4-5-15-10-6-11(17-12(13)16-10)18-7-9(8-18)14-2/h6,9,14H,3-5,7-8H2,1-2H3,(H3,13,15,16,17).
What are the key properties of 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 250.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).