4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H30N6O2 — CID 134788114

IUPAC4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NC3CCCCC3O)ncnc21
InChIInChI=1S/C19H30N6O2/c1-24-11-17(27)25(13-6-8-20-9-7-13)10-14-18(21-12-22-19(14)24)23-15-4-2-3-5-16(15)26/h12-13,15-16,20,26H,2-11H2,1H3,(H,21,22,23)
InChIKeyMCZJHXZZRLTWHE-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.72
Rot. Bonds3

About 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788114) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788114
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(C2CCNCC2)Cc2c(NC3CCCCC3O)ncnc21
InChIInChI=1S/C19H30N6O2/c1-24-11-17(27)25(13-6-8-20-9-7-13)10-14-18(21-12-22-19(14)24)23-15-4-2-3-5-16(15)26/h12-13,15-16,20,26H,2-11H2,1H3,(H,21,22,23)
InChIKeyMCZJHXZZRLTWHE-UHFFFAOYSA-N
XLogP0.72
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788114) is 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCNCC2)Cc2c(NC3CCCCC3O)ncnc21.
What is the InChIKey of 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is MCZJHXZZRLTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-24-11-17(27)25(13-6-8-20-9-7-13)10-14-18(21-12-22-19(14)24)23-15-4-2-3-5-16(15)26/h12-13,15-16,20,26H,2-11H2,1H3,(H,21,22,23).
What are the key properties of 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 374.49 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).