2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile

C11H12N6 — CID 115266173

IUPAC2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCN(CC#N)c1cc(Nc2cc[nH]c2)ncn1
InChIInChI=1S/C11H12N6/c1-17(5-3-12)11-6-10(14-8-15-11)16-9-2-4-13-7-9/h2,4,6-8,13H,5H2,1H3,(H,14,15,16)
InChIKeyMIYFTEZRBDNTIQ-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.51
Rot. Bonds4

About 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile

2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266173) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115266173
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCN(CC#N)c1cc(Nc2cc[nH]c2)ncn1
InChIInChI=1S/C11H12N6/c1-17(5-3-12)11-6-10(14-8-15-11)16-9-2-4-13-7-9/h2,4,6-8,13H,5H2,1H3,(H,14,15,16)
InChIKeyMIYFTEZRBDNTIQ-UHFFFAOYSA-N
XLogP1.51
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-amino-2-methylpropyl)-4-N-methyl-6-N-(1H-pyrrol-3-yl)pyrimidine-4,6-diamine
CID 115265936
2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266213
2-[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266242
6-N-(4-aminophenyl)-4-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 115264271
2-[methyl-[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266204
6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 115143006
2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol
CID 115264438
[6-[methyl(pentyl)amino]pyrimidin-4-yl]cyanamide
CID 115264736
4-N-butyl-6-N-(4-tert-butylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864217
2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80753559
2-[[6-[cyclopentyl(methyl)amino]pyrimidin-4-yl]-methylamino]acetonitrile
CID 115266206
4-N-methyl-6-N-(4-methylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861821

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile (CID 115266173) is 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile is CN(CC#N)c1cc(Nc2cc[nH]c2)ncn1.
What is the InChIKey of 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is MIYFTEZRBDNTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-17(5-3-12)11-6-10(14-8-15-11)16-9-2-4-13-7-9/h2,4,6-8,13H,5H2,1H3,(H,14,15,16).
What are the key properties of 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).