6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C16H18N4O2 — CID 146420035

IUPAC6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCc1ncc2c(n1)N(C)CCN(c1cccc(CO)c1)C2=O
InChIInChI=1S/C16H18N4O2/c1-11-17-9-14-15(18-11)19(2)6-7-20(16(14)22)13-5-3-4-12(8-13)10-21/h3-5,8-9,21H,6-7,10H2,1-2H3
InChIKeyPRBHXQWXTRGLCF-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.37
Rot. Bonds2

About 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 146420035) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID146420035
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCc1ncc2c(n1)N(C)CCN(c1cccc(CO)c1)C2=O
InChIInChI=1S/C16H18N4O2/c1-11-17-9-14-15(18-11)19(2)6-7-20(16(14)22)13-5-3-4-12(8-13)10-21/h3-5,8-9,21H,6-7,10H2,1-2H3
InChIKeyPRBHXQWXTRGLCF-UHFFFAOYSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one with MolForge

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Related Compounds

2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138607935
2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl carbamate
CID 138608034
3-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]propyl carbamate
CID 138608019
2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
CID 146401251
2-[ethyl(methyl)amino]-9-methyl-6-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 162655793
4-[[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-4-phenylpiperidine-1-carboxylic acid
CID 146401236
2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 104549148
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686
2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158812739
3-[3-[[3-(2-methoxy-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]phenyl]propyl-methylcarbamic acid
CID 138607958
[3-[3-(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenoxy]-4-phenylbutyl] carbamate
CID 138607951
2-(ethylamino)-9-methyl-6-[3-[3-(methylamino)propoxymethyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;thiophene
CID 145396015

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 146420035) is 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is Cc1ncc2c(n1)N(C)CCN(c1cccc(CO)c1)C2=O.
What is the InChIKey of 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is PRBHXQWXTRGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-17-9-14-15(18-11)19(2)6-7-20(16(14)22)13-5-3-4-12(8-13)10-21/h3-5,8-9,21H,6-7,10H2,1-2H3.
What are the key properties of 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 298.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)phenyl]-2,9-dimethyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 146420035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).