2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile

C12H17N5O — CID 115264871

IUPAC2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(NCC2CCOCC2)ncn1
InChIInChI=1S/C12H17N5O/c13-3-4-14-11-7-12(17-9-16-11)15-8-10-1-5-18-6-2-10/h7,9-10H,1-2,4-6,8H2,(H2,14,15,16,17)
InChIKeyDGEDKWXUDJXIMA-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.25
Rot. Bonds5

About 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile

2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264871) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264871
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(NCC2CCOCC2)ncn1
InChIInChI=1S/C12H17N5O/c13-3-4-14-11-7-12(17-9-16-11)15-8-10-1-5-18-6-2-10/h7,9-10H,1-2,4-6,8H2,(H2,14,15,16,17)
InChIKeyDGEDKWXUDJXIMA-UHFFFAOYSA-N
XLogP1.25
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
4-N-(oxolan-3-ylmethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80825653
2-[[6-(2-cyclohexylethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264917
6-N-methyl-4-N-[2-(oxan-4-yl)ethyl]pyrimidine-4,6-diamine
CID 115265570
2-[[6-(cyclohexylmethylamino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266821
5-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,4-diamine
CID 83265643
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123477132
6-N-(cyclopropylmethyl)-4-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 124735336
N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
CID 84590308
4-N-[(4-methylcyclohexyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80828903
4-N-(cyclohexylmethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80784186
2-[[6-[cyclopentylmethyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264894

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile (CID 115264871) is 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile is N#CCNc1cc(NCC2CCOCC2)ncn1.
What is the InChIKey of 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is DGEDKWXUDJXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c13-3-4-14-11-7-12(17-9-16-11)15-8-10-1-5-18-6-2-10/h7,9-10H,1-2,4-6,8H2,(H2,14,15,16,17).
What are the key properties of 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).