2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine

C16H29N5 — CID 80556440

IUPAC2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine
SMILESCCCCCC(C)(CN)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H29N5/c1-3-4-5-7-16(2,14-17)21-12-10-20(11-13-21)15-18-8-6-9-19-15/h6,8-9H,3-5,7,10-14,17H2,1-2H3
InChIKeyKEJJHMLMCKBLAR-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.90
Rot. Bonds7

About 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine

2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine (PubChem CID 80556440) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine.

Molecular Properties

Compound Name2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine
PubChem CID80556440
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine
SMILESCCCCCC(C)(CN)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H29N5/c1-3-4-5-7-16(2,14-17)21-12-10-20(11-13-21)15-18-8-6-9-19-15/h6,8-9H,3-5,7,10-14,17H2,1-2H3
InChIKeyKEJJHMLMCKBLAR-UHFFFAOYSA-N
XLogP1.90
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]octan-1-amine
CID 43130147
3-methoxy-2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 62535879
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyloctan-1-amine
CID 63015153
heptane;2-piperazin-1-ylpyrimidine
CID 144585904
2-(4,4-dimethylpiperidin-1-yl)-2-methylheptan-1-amine
CID 80557474
2-(4-tert-butylpiperidin-1-yl)-2-methylnonan-1-amine
CID 63465793
2-[4-(2,4,4-trimethylhexan-2-yl)piperazin-1-yl]pyrimidine
CID 123876460
2-(4-ethyl-4-methylpiperidin-1-yl)-2-methyloctan-1-amine
CID 63465976
butane;2-piperazin-1-ylpyrimidine
CID 144912345
2-ethyl-2-(4-pyridin-2-ylpiperazin-1-yl)hexan-1-amine
CID 63945538
(2R)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 40579380
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 63873972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine?
The IUPAC name of 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine (CID 80556440) is 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine.
What is the SMILES notation for 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine?
The canonical SMILES for 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine is CCCCCC(C)(CN)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine?
The InChIKey is KEJJHMLMCKBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-3-4-5-7-16(2,14-17)21-12-10-20(11-13-21)15-18-8-6-9-19-15/h6,8-9H,3-5,7,10-14,17H2,1-2H3.
What are the key properties of 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine?
2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)heptan-1-amine is sourced from PubChem (CID 80556440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).