N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine

C16H18N4O — CID 141392333

IUPACN-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine
SMILESc1cnc(Nc2ccc(N3CC4CCC(C3)O4)cc2)nc1
InChIInChI=1S/C16H18N4O/c1-8-17-16(18-9-1)19-12-2-4-13(5-3-12)20-10-14-6-7-15(11-20)21-14/h1-5,8-9,14-15H,6-7,10-11H2,(H,17,18,19)
InChIKeyMUKSQCCAUBCDJW-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.59
Rot. Bonds3

About N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine

N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine (PubChem CID 141392333) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine
PubChem CID141392333
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine
SMILESc1cnc(Nc2ccc(N3CC4CCC(C3)O4)cc2)nc1
InChIInChI=1S/C16H18N4O/c1-8-17-16(18-9-1)19-12-2-4-13(5-3-12)20-10-14-6-7-15(11-20)21-14/h1-5,8-9,14-15H,6-7,10-11H2,(H,17,18,19)
InChIKeyMUKSQCCAUBCDJW-UHFFFAOYSA-N
XLogP2.59
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 141441950
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyridin-2-ylethyl)benzamide
CID 167911836
N-ethyl-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 123993601
N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341859
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
CID 66369887
N-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-amine
CID 80851519
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-2-carboxylic acid
CID 66371853
6-(1H-indazol-6-yl)-N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 59473339
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine (CID 141392333) is N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine is c1cnc(Nc2ccc(N3CC4CCC(C3)O4)cc2)nc1.
What is the InChIKey of N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine?
The InChIKey is MUKSQCCAUBCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-8-17-16(18-9-1)19-12-2-4-13(5-3-12)20-10-14-6-7-15(11-20)21-14/h1-5,8-9,14-15H,6-7,10-11H2,(H,17,18,19).
What are the key properties of N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine?
N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine has a molecular weight of 282.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141392333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).