2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile

C7H9N5O — CID 137197399

IUPAC2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile
SMILESCNc1nc[nH]c(=O)c1NCC#N
InChIInChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)
InChIKeyGYQBAXNMFZOBNG-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.25
Rot. Bonds3

About 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile

2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile (PubChem CID 137197399) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile
PubChem CID137197399
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile
SMILESCNc1nc[nH]c(=O)c1NCC#N
InChIInChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)
InChIKeyGYQBAXNMFZOBNG-UHFFFAOYSA-N
XLogP-0.25
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.25
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

5-Amino-4-hydroxy-6-(methylamino)pyrimidine
CID 135500477
5,6,7,8-Tetrahydropteridin-4(1H)-one
CID 135755335
5-Amino-6-(ethylamino)-4(3h)-pyrimidinone
CID 135786481
Pyrimidine, 4,5-bisethylamino-6-hydroxy-
CID 135814991
Pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-
CID 136343852
Pyrimidine, 4-amino-5-ethylamino-6-hydroxy-
CID 169130890
Pyrimidine, 4-amino-5-cyanomethylamino-3,6-dihydro-3-methyl-6-oxo-
CID 129929852
Ethanenitrile, 2-(4-amino-1,6-dihydro-6-oxo-5-pyrimidinyl)amino-
CID 137197395
Pyrimidine, 4-amino-5-diethylamino-6-hydroxy-
CID 171384005
Pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-
CID 171384170
6-Amino-5-butylamino-4(3H)-pyrimidinone
CID 135577490
4(1H)-Pteridinone, 5,6,7,8-tetrahydro-6-methyl-
CID 135703372

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile (CID 137197399) is 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile is CNc1nc[nH]c(=O)c1NCC#N.
What is the InChIKey of 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile?
The InChIKey is GYQBAXNMFZOBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13).
What are the key properties of 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile?
2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile has a molecular weight of 179.18 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]amino]acetonitrile is sourced from PubChem (CID 137197399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).