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

C15H14N4 — CID 116899068

IUPACN-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline
SMILESCNc1ccc(-c2nccc(-c3cc[nH]c3)n2)cc1
InChIInChI=1S/C15H14N4/c1-16-13-4-2-11(3-5-13)15-18-9-7-14(19-15)12-6-8-17-10-12/h2-10,16-17H,1H3
InChIKeyPIVMFAFMCPBIOX-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.18
Rot. Bonds3

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

N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline (PubChem CID 116899068) has the molecular formula C15H14N4 and a molecular weight of 250.31 g/mol. Its IUPAC name is N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline
PubChem CID116899068
Molecular FormulaC15H14N4
Molecular Weight250.31 g/mol
Exact Mass250.12
IUPAC NameN-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline
SMILESCNc1ccc(-c2nccc(-c3cc[nH]c3)n2)cc1
InChIInChI=1S/C15H14N4/c1-16-13-4-2-11(3-5-13)15-18-9-7-14(19-15)12-6-8-17-10-12/h2-10,16-17H,1H3
InChIKeyPIVMFAFMCPBIOX-UHFFFAOYSA-N
XLogP3.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline?
The IUPAC name of N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline (CID 116899068) is N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline.
What is the SMILES notation for N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline?
The canonical SMILES for N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline is CNc1ccc(-c2nccc(-c3cc[nH]c3)n2)cc1.
What is the InChIKey of N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline?
The InChIKey is PIVMFAFMCPBIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4/c1-16-13-4-2-11(3-5-13)15-18-9-7-14(19-15)12-6-8-17-10-12/h2-10,16-17H,1H3.
What are the key properties of N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline?
N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline has a molecular weight of 250.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 116899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).