2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile

C10H12N6 — CID 80753559

IUPAC2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCCNc1cc(N(CC#N)CC#N)ncn1
InChIInChI=1S/C10H12N6/c1-2-13-9-7-10(15-8-14-9)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyZXBDLTYFOHFIEP-UHFFFAOYSA-N
MW216.25 g/mol
LogP0.76
Rot. Bonds5

About 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 80753559) has the molecular formula C10H12N6 and a molecular weight of 216.25 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID80753559
Molecular FormulaC10H12N6
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCCNc1cc(N(CC#N)CC#N)ncn1
InChIInChI=1S/C10H12N6/c1-2-13-9-7-10(15-8-14-9)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyZXBDLTYFOHFIEP-UHFFFAOYSA-N
XLogP0.76
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-bis(cyclopropylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80835345
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
CID 80753887
4-N,6-N-diethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80814654
3-[[6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811502
4-N,6-N-diethyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80809064
4-N-butan-2-yl-4-N,6-N-diethylpyrimidine-4,6-diamine
CID 80782465
4-N-cyclopropyl-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80774806
5-[[6-(ethylamino)pyrimidin-4-yl]-methylamino]pentan-1-ol
CID 107207483
4-N,4-N-diethyl-6-N-methylpyrimidine-4,6-diamine
CID 80767008
6-N-ethyl-4-N-methyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 115265672
2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
CID 80946486
2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264844

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile (CID 80753559) is 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile is CCNc1cc(N(CC#N)CC#N)ncn1.
What is the InChIKey of 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is ZXBDLTYFOHFIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6/c1-2-13-9-7-10(15-8-14-9)16(5-3-11)6-4-12/h7-8H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 216.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 80753559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).