N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine

C12H16N4 — CID 116898152

IUPACN-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine
SMILESCNCCCc1nccc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H16N4/c1-13-7-3-5-12-15-9-6-11(16-12)10-4-2-8-14-10/h2,4,6,8-9,13-14H,3,5,7H2,1H3
InChIKeyASGOUWIHCDXHFE-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.62
Rot. Bonds5

About N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine

N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine (PubChem CID 116898152) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine
PubChem CID116898152
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine
SMILESCNCCCc1nccc(-c2ccc[nH]2)n1
InChIInChI=1S/C12H16N4/c1-13-7-3-5-12-15-9-6-11(16-12)10-4-2-8-14-10/h2,4,6,8-9,13-14H,3,5,7H2,1H3
InChIKeyASGOUWIHCDXHFE-UHFFFAOYSA-N
XLogP1.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine (CID 116898152) is N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine is CNCCCc1nccc(-c2ccc[nH]2)n1.
What is the InChIKey of N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine?
The InChIKey is ASGOUWIHCDXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-13-7-3-5-12-15-9-6-11(16-12)10-4-2-8-14-10/h2,4,6,8-9,13-14H,3,5,7H2,1H3.
What are the key properties of N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine?
N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine has a molecular weight of 216.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propan-1-amine is sourced from PubChem (CID 116898152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).