2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile

C10H12N4O2 — CID 136627219

IUPAC2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile
SMILESN#CCNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C10H12N4O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1,3-6H2,(H,13,14,15)
InChIKeyMKEHAFJVWHFDKK-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.54
Rot. Bonds3

About 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile

2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile (PubChem CID 136627219) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile
PubChem CID136627219
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile
SMILESN#CCNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C10H12N4O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1,3-6H2,(H,13,14,15)
InChIKeyMKEHAFJVWHFDKK-UHFFFAOYSA-N
XLogP-0.54
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[(2,2-Difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
CID 136935456
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073
2-[(Cyclopropylmethyl-amino)-methyl]-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136244074
2-((neopentylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627190
(4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylcarbamic acid
CID 136627210

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile (CID 136627219) is 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile is N#CCNCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile?
The InChIKey is MKEHAFJVWHFDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c11-2-3-12-5-9-13-8-1-4-16-6-7(8)10(15)14-9/h12H,1,3-6H2,(H,13,14,15).
What are the key properties of 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile?
2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile has a molecular weight of 220.23 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methylamino]acetonitrile is sourced from PubChem (CID 136627219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).