6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C24H35N5O2S — CID 146401277

IUPAC6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNCCC(OCc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)C(C)C
InChIInChI=1S/C24H35N5O2S/c1-6-25-11-10-21(17(2)3)31-16-18-8-7-9-19(14-18)29-13-12-28(4)22-20(23(29)30)15-26-24(27-22)32-5/h7-9,14-15,17,21,25H,6,10-13,16H2,1-5H3
InChIKeyJGKXZVBNAKTCNT-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.84
Rot. Bonds10

About 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 146401277) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID146401277
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC Name6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNCCC(OCc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)C(C)C
InChIInChI=1S/C24H35N5O2S/c1-6-25-11-10-21(17(2)3)31-16-18-8-7-9-19(14-18)29-13-12-28(4)22-20(23(29)30)15-26-24(27-22)32-5/h7-9,14-15,17,21,25H,6,10-13,16H2,1-5H3
InChIKeyJGKXZVBNAKTCNT-UHFFFAOYSA-N
XLogP3.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 146401277) is 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCNCCC(OCc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)C(C)C.
What is the InChIKey of 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is JGKXZVBNAKTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-6-25-11-10-21(17(2)3)31-16-18-8-7-9-19(14-18)29-13-12-28(4)22-20(23(29)30)15-26-24(27-22)32-5/h7-9,14-15,17,21,25H,6,10-13,16H2,1-5H3.
What are the key properties of 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 457.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 146401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).