4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one

C18H21N5O — CID 144638031

IUPAC4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC1=CCc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2C=C1C
InChIInChI=1S/C18H21N5O/c1-9-6-7-14-13(5)20-17(21-15(14)8-10(9)2)23-18-19-12(4)11(3)16(24)22-18/h6,8H,7H2,1-5H3,(H2,19,20,21,22,23,24)
InChIKeyZPXXTBOXTGMHBA-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.13
Rot. Bonds2

About 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one

4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 144638031) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID144638031
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC1=CCc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2C=C1C
InChIInChI=1S/C18H21N5O/c1-9-6-7-14-13(5)20-17(21-15(14)8-10(9)2)23-18-19-12(4)11(3)16(24)22-18/h6,8H,7H2,1-5H3,(H2,19,20,21,22,23,24)
InChIKeyZPXXTBOXTGMHBA-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one (CID 144638031) is 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one is CC1=CCc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2C=C1C.
What is the InChIKey of 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is ZPXXTBOXTGMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-9-6-7-14-13(5)20-17(21-15(14)8-10(9)2)23-18-19-12(4)11(3)16(24)22-18/h6,8H,7H2,1-5H3,(H2,19,20,21,22,23,24).
What are the key properties of 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 323.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(4,7,8-trimethyl-5H-cyclohepta[d]pyrimidin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 144638031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).