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

C13H16N6 — CID 115266838

IUPAC2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(NCCc2cc[nH]c2)n1
InChIInChI=1S/C13H16N6/c1-10-18-12(8-13(19-10)17-7-4-14)16-6-3-11-2-5-15-9-11/h2,5,8-9,15H,3,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyFITVSEKHMGKKKD-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.70
Rot. Bonds6

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

2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266838) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115266838
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(NCCc2cc[nH]c2)n1
InChIInChI=1S/C13H16N6/c1-10-18-12(8-13(19-10)17-7-4-14)16-6-3-11-2-5-15-9-11/h2,5,8-9,15H,3,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyFITVSEKHMGKKKD-UHFFFAOYSA-N
XLogP1.70
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
[6-[2-(2-bromophenyl)ethylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266748
2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266783
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
4-[2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80776341
4-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 80797730
2-[[2-methyl-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266775
2-[[6-(cyclohexylmethylamino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266821
N-(2-cyanophenyl)-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372201
6-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112874289
6-N-[2-(4-fluorophenyl)ethyl]-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112874066
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112874922

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile (CID 115266838) is 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile is Cc1nc(NCC#N)cc(NCCc2cc[nH]c2)n1.
What is the InChIKey of 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is FITVSEKHMGKKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-10-18-12(8-13(19-10)17-7-4-14)16-6-3-11-2-5-15-9-11/h2,5,8-9,15H,3,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile?
2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).