7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

C19H30N4O2 — CID 126941256

IUPAC7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCc1ncn(CC2CCN(CC3CCCCC(=O)N3)CC2)c(=O)c1C
InChIInChI=1S/C19H30N4O2/c1-14-15(2)20-13-23(19(14)25)11-16-7-9-22(10-8-16)12-17-5-3-4-6-18(24)21-17/h13,16-17H,3-12H2,1-2H3,(H,21,24)
InChIKeyPBPQIVUJCUTCIP-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.63
Rot. Bonds4

About 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126941256) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126941256
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCc1ncn(CC2CCN(CC3CCCCC(=O)N3)CC2)c(=O)c1C
InChIInChI=1S/C19H30N4O2/c1-14-15(2)20-13-23(19(14)25)11-16-7-9-22(10-8-16)12-17-5-3-4-6-18(24)21-17/h13,16-17H,3-12H2,1-2H3,(H,21,24)
InChIKeyPBPQIVUJCUTCIP-UHFFFAOYSA-N
XLogP1.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126941256) is 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is Cc1ncn(CC2CCN(CC3CCCCC(=O)N3)CC2)c(=O)c1C.
What is the InChIKey of 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is PBPQIVUJCUTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-15(2)20-13-23(19(14)25)11-16-7-9-22(10-8-16)12-17-5-3-4-6-18(24)21-17/h13,16-17H,3-12H2,1-2H3,(H,21,24).
What are the key properties of 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 346.48 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126941256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).