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

C18H27N5O2 — CID 118741369

IUPAC6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCC(CO)CC3)nc21
InChIInChI=1S/C18H27N5O2/c1-21-8-9-23(11-13-2-3-13)17(25)15-10-19-18(20-16(15)21)22-6-4-14(12-24)5-7-22/h10,13-14,24H,2-9,11-12H2,1H3
InChIKeyNRMALFULHRDZMA-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.99
Rot. Bonds4

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

6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 118741369) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID118741369
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CCC(CO)CC3)nc21
InChIInChI=1S/C18H27N5O2/c1-21-8-9-23(11-13-2-3-13)17(25)15-10-19-18(20-16(15)21)22-6-4-14(12-24)5-7-22/h10,13-14,24H,2-9,11-12H2,1H3
InChIKeyNRMALFULHRDZMA-UHFFFAOYSA-N
XLogP0.99
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 118741428
CID 118741428
CID 118741429
CID 118741429
CID 118741430
CID 118741430
CID 72845102
CID 72845102
CID 72903468
CID 72903468
CID 72924217
CID 72924217
CID 74245329
CID 74245329
CID 77900863
CID 77900863
CID 91783038
CID 91783038

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 118741369) is 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CN1CCN(CC2CC2)C(=O)c2cnc(N3CCC(CO)CC3)nc21.
What is the InChIKey of 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is NRMALFULHRDZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-21-8-9-23(11-13-2-3-13)17(25)15-10-19-18(20-16(15)21)22-6-4-14(12-24)5-7-22/h10,13-14,24H,2-9,11-12H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 345.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 118741369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).