2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine

C15H21ClN4 — CID 87618352

IUPAC2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine
SMILESC=C1Nc2cnc(Cl)nc2N(CC2CCCC2)CC1C
InChIInChI=1S/C15H21ClN4/c1-10-8-20(9-12-5-3-4-6-12)14-13(18-11(10)2)7-17-15(16)19-14/h7,10,12,18H,2-6,8-9H2,1H3
InChIKeyHLADWZHWXCEKNL-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.70
Rot. Bonds2

About 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine

2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine (PubChem CID 87618352) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine
PubChem CID87618352
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine
SMILESC=C1Nc2cnc(Cl)nc2N(CC2CCCC2)CC1C
InChIInChI=1S/C15H21ClN4/c1-10-8-20(9-12-5-3-4-6-12)14-13(18-11(10)2)7-17-15(16)19-14/h7,10,12,18H,2-6,8-9H2,1H3
InChIKeyHLADWZHWXCEKNL-UHFFFAOYSA-N
XLogP3.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 58154012
(7S)-2-chloro-7-ethyl-8-methyl-5,7-dihydropteridin-6-one
CID 146195195
6-chloro-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidine
CID 172599841
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
2-chloro-8-cyclopentyl-5,7-dimethyl-6-methylidene-7H-pteridine
CID 123734885
2-chloro-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
(9R)-2-chloro-5-(cyclopropylmethyl)-9-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 87332085
2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
CID 90368268
(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5,7-dihydropteridin-6-one
CID 71603032
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
(7R)-2-chloro-8-(cyclopropylmethyl)-7-ethyl-5-methyl-7H-pteridin-6-one
CID 58405336
6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 58056409

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine?
The IUPAC name of 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine (CID 87618352) is 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine.
What is the SMILES notation for 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine?
The canonical SMILES for 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine is C=C1Nc2cnc(Cl)nc2N(CC2CCCC2)CC1C.
What is the InChIKey of 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine?
The InChIKey is HLADWZHWXCEKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-10-8-20(9-12-5-3-4-6-12)14-13(18-11(10)2)7-17-15(16)19-14/h7,10,12,18H,2-6,8-9H2,1H3.
What are the key properties of 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine?
2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine has a molecular weight of 292.81 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(cyclopentylmethyl)-7-methyl-6-methylidene-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepine is sourced from PubChem (CID 87618352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).