1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one

C22H25N3O2 — CID 134469193

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one
SMILESCOc1cn(CC2=CC=CCC2)c(Nc2cccc3c2CCCC3)nc1=O
InChIInChI=1S/C22H25N3O2/c1-27-20-15-25(14-16-8-3-2-4-9-16)22(24-21(20)26)23-19-13-7-11-17-10-5-6-12-18(17)19/h2-3,7-8,11,13,15H,4-6,9-10,12,14H2,1H3,(H,23,24,26)
InChIKeyKYDQLIJJZVDXFZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.15
Rot. Bonds5

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one

1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one (PubChem CID 134469193) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one
PubChem CID134469193
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one
SMILESCOc1cn(CC2=CC=CCC2)c(Nc2cccc3c2CCCC3)nc1=O
InChIInChI=1S/C22H25N3O2/c1-27-20-15-25(14-16-8-3-2-4-9-16)22(24-21(20)26)23-19-13-7-11-17-10-5-6-12-18(17)19/h2-3,7-8,11,13,15H,4-6,9-10,12,14H2,1H3,(H,23,24,26)
InChIKeyKYDQLIJJZVDXFZ-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one (CID 134469193) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one is COc1cn(CC2=CC=CCC2)c(Nc2cccc3c2CCCC3)nc1=O.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one?
The InChIKey is KYDQLIJJZVDXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-20-15-25(14-16-8-3-2-4-9-16)22(24-21(20)26)23-19-13-7-11-17-10-5-6-12-18(17)19/h2-3,7-8,11,13,15H,4-6,9-10,12,14H2,1H3,(H,23,24,26).
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one?
1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one has a molecular weight of 363.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-one is sourced from PubChem (CID 134469193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).