4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine

C22H22N4O — CID 177378766

IUPAC4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CC4CC(C3)c3ccccc34)nc(N)n2)c1
InChIInChI=1S/C22H22N4O/c1-27-17-6-4-5-14(10-17)20-11-21(25-22(23)24-20)26-12-15-9-16(13-26)19-8-3-2-7-18(15)19/h2-8,10-11,15-16H,9,12-13H2,1H3,(H2,23,24,25)
InChIKeyZHVQTCONFCXPMY-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.83
Rot. Bonds3

About 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine

4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 177378766) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID177378766
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CC4CC(C3)c3ccccc34)nc(N)n2)c1
InChIInChI=1S/C22H22N4O/c1-27-17-6-4-5-14(10-17)20-11-21(25-22(23)24-20)26-12-15-9-16(13-26)19-8-3-2-7-18(15)19/h2-8,10-11,15-16H,9,12-13H2,1H3,(H2,23,24,25)
InChIKeyZHVQTCONFCXPMY-UHFFFAOYSA-N
XLogP3.83
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 66741007
4-(4-methoxyphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 11471669
4-(2-chlorophenyl)-6-(3-methoxyphenyl)pyrimidin-2-amine
CID 75359889
4-(2-fluorophenyl)-6-(3-methoxyphenyl)pyrimidin-2-amine
CID 75359921
4-(4-amino-3-fluorophenyl)-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-2-amine
CID 70669139
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-methylphenyl)pyrimidin-2-amine
CID 11280824
2-[3-[3-(3-methoxyphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58547501
3-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]phenol
CID 11176891
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
CID 11258778
4-[3-(1-methoxyethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 74235800
4-[2-amino-6-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 66990943
4-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
CID 97282747

Frequently Asked Questions

What is the IUPAC name of 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (CID 177378766) is 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(-c2cc(N3CC4CC(C3)c3ccccc34)nc(N)n2)c1.
What is the InChIKey of 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is ZHVQTCONFCXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-27-17-6-4-5-14(10-17)20-11-21(25-22(23)24-20)26-12-15-9-16(13-26)19-8-3-2-7-18(15)19/h2-8,10-11,15-16H,9,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 358.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 177378766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).