5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one

C12H16N4O — CID 20589860

IUPAC5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(c2ccncn2)C1=O
InChIInChI=1S/C12H16N4O/c1-13-10-5-8-4-9(8)6-16(12(10)17)11-2-3-14-7-15-11/h2-3,7-10,13H,4-6H2,1H3
InChIKeyWBNBRSMXIUEJIG-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.44
Rot. Bonds2

About 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589860) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589860
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(c2ccncn2)C1=O
InChIInChI=1S/C12H16N4O/c1-13-10-5-8-4-9(8)6-16(12(10)17)11-2-3-14-7-15-11/h2-3,7-10,13H,4-6H2,1H3
InChIKeyWBNBRSMXIUEJIG-UHFFFAOYSA-N
XLogP0.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Amino-2-pyrimidinyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72881484
2-{rel-(3R,4S)-3-[(2-amino-4-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N-cyclohexylacetamide dihydrochloride
CID 72937106
(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377328
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386948
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97408097
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97460261
N-[2-(Azepan-1-YL)ethyl]-3-{1-[6-(propylamino)pyrimidin-4-YL]piperidin-3-YL}propanamide
CID 53174331
N-[2-(Azepan-1-YL)ethyl]-3-{1-[6-(ethylamino)pyrimidin-4-YL]piperidin-3-YL}propanamide
CID 53174438
3-{1-[6-(Cyclopropylamino)-4-pyrimidinyl]-3-piperidyl}-N~1~-[2-(dimethylamino)ethyl]propanamide
CID 53174502
N-[2-(Azepan-1-YL)ethyl]-3-{1-[6-(cyclopropylamino)pyrimidin-4-YL]piperidin-3-YL}propanamide
CID 53174547
N-[2-(Azepan-1-YL)ethyl]-3-{1-[6-(cyclopropylamino)pyrimidin-4-YL]piperidin-4-YL}propanamide
CID 53188799
N-[2-(1-azepanyl)ethyl]-2-{1-[2-(methylamino)-4-pyrimidinyl]-4-piperidyl}acetamide
CID 53189374

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one (CID 20589860) is 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(c2ccncn2)C1=O.
What is the InChIKey of 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is WBNBRSMXIUEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-13-10-5-8-4-9(8)6-16(12(10)17)11-2-3-14-7-15-11/h2-3,7-10,13H,4-6H2,1H3.
What are the key properties of 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 232.29 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-pyrimidin-4-yl-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).