1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

C19H31N5O2 — CID 126941371

IUPAC1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESCc1ncn(CC2CCN(CCN3CCNC(=O)CC3)CC2)c(=O)c1C
InChIInChI=1S/C19H31N5O2/c1-15-16(2)21-14-24(19(15)26)13-17-3-7-22(8-4-17)11-12-23-9-5-18(25)20-6-10-23/h14,17H,3-13H2,1-2H3,(H,20,25)
InChIKeyJPOFFDPWTGMMPZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.39
Rot. Bonds5

About 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one

1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (PubChem CID 126941371) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
PubChem CID126941371
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one
SMILESCc1ncn(CC2CCN(CCN3CCNC(=O)CC3)CC2)c(=O)c1C
InChIInChI=1S/C19H31N5O2/c1-15-16(2)21-14-24(19(15)26)13-17-3-7-22(8-4-17)11-12-23-9-5-18(25)20-6-10-23/h14,17H,3-13H2,1-2H3,(H,20,25)
InChIKeyJPOFFDPWTGMMPZ-UHFFFAOYSA-N
XLogP0.39
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one (CID 126941371) is 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one is Cc1ncn(CC2CCN(CCN3CCNC(=O)CC3)CC2)c(=O)c1C.
What is the InChIKey of 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
The InChIKey is JPOFFDPWTGMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-15-16(2)21-14-24(19(15)26)13-17-3-7-22(8-4-17)11-12-23-9-5-18(25)20-6-10-23/h14,17H,3-13H2,1-2H3,(H,20,25).
What are the key properties of 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one?
1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one has a molecular weight of 361.49 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126941371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).