4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one

C11H17N3O2 — CID 136957108

IUPAC4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCCCCC2O)nc[nH]1
InChIInChI=1S/C11H17N3O2/c15-9-5-3-1-2-4-8(9)14-10-6-11(16)13-7-12-10/h6-9,15H,1-5H2,(H2,12,13,14,16)
InChIKeySZBMDXHHNFTCPN-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.88
Rot. Bonds2

About 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one

4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957108) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one
PubChem CID136957108
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CCCCCC2O)nc[nH]1
InChIInChI=1S/C11H17N3O2/c15-9-5-3-1-2-4-8(9)14-10-6-11(16)13-7-12-10/h6-9,15H,1-5H2,(H2,12,13,14,16)
InChIKeySZBMDXHHNFTCPN-UHFFFAOYSA-N
XLogP0.88
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one (CID 136957108) is 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one is O=c1cc(NC2CCCCCC2O)nc[nH]1.
What is the InChIKey of 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one?
The InChIKey is SZBMDXHHNFTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-9-5-3-1-2-4-8(9)14-10-6-11(16)13-7-12-10/h6-9,15H,1-5H2,(H2,12,13,14,16).
What are the key properties of 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one?
4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxycycloheptyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).