4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine

C18H29N9 — CID 166198990

IUPAC4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc(N)n1
InChIInChI=1S/C18H29N9/c1-4-5-7-20-14-13-16(23-17(19)22-14)27-11-9-26(10-12-27)15-6-8-21-18(24-15)25(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H3,19,20,22,23)
InChIKeyKOIWQJURSIDVLM-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.45
Rot. Bonds7

About 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 166198990) has the molecular formula C18H29N9 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID166198990
Molecular FormulaC18H29N9
Molecular Weight371.49 g/mol
Exact Mass371.25
IUPAC Name4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc(N)n1
InChIInChI=1S/C18H29N9/c1-4-5-7-20-14-13-16(23-17(19)22-14)27-11-9-26(10-12-27)15-6-8-21-18(24-15)25(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H3,19,20,22,23)
InChIKeyKOIWQJURSIDVLM-UHFFFAOYSA-N
XLogP1.45
TPSA99.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-(2-Pyrimidinyl)piperazine
CID 88747
1-(2-Pyrimidyl)piperazine hydrochloride
CID 2818457
2-Piperazinylpyrimidine dihydrochloride
CID 11680272
2-(4-(Pyrazin-2-yl)piperazin-1-yl)pyrimidine
CID 2458984
N1-(4-(azepan-1-yl)pyrimidin-2-yl)ethane-1,2-diamine
CID 10198583
4-(Piperazin-1-yl)pyrimidin-2-amine
CID 19969682
4-(4-Methylpiperazin-1-YL)pyrimidin-2-amine
CID 25128833
N-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 54754351
N-(3,3-dimethylbutyl)-6-(piperazin-1-yl)pyrimidin-4-amine
CID 57394628
6-(4-Methylpiperazin-1-yl)-N-neopentylpyrimidin-4-amine
CID 57403350
N-cyclopentyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227127
N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227143

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 166198990) is 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is KOIWQJURSIDVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N9/c1-4-5-7-20-14-13-16(23-17(19)22-14)27-11-9-26(10-12-27)15-6-8-21-18(24-15)25(2)3/h6,8,13H,4-5,7,9-12H2,1-3H3,(H3,19,20,22,23).
What are the key properties of 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 371.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166198990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).