4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one

C17H24Cl2N4O3 — CID 167323552

IUPAC4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESN[C@H](C1CCN(C(=O)c2cc(=O)[nH]cn2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H24Cl2N4O3/c18-11-5-10(14(24)6-12(11)19)16(20)9-1-3-23(4-2-9)17(26)13-7-15(25)22-8-21-13/h7-12,14,16,24H,1-6,20H2,(H,21,22,25)/t10?,11?,12?,14?,16-/m1/s1
InChIKeyAMFUFAPZGYNFNE-GPXZADECSA-N
MW403.31 g/mol
LogP0.94
Rot. Bonds3

About 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one

4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 167323552) has the molecular formula C17H24Cl2N4O3 and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID167323552
Molecular FormulaC17H24Cl2N4O3
Molecular Weight403.31 g/mol
Exact Mass402.12
IUPAC Name4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESN[C@H](C1CCN(C(=O)c2cc(=O)[nH]cn2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H24Cl2N4O3/c18-11-5-10(14(24)6-12(11)19)16(20)9-1-3-23(4-2-9)17(26)13-7-15(25)22-8-21-13/h7-12,14,16,24H,1-6,20H2,(H,21,22,25)/t10?,11?,12?,14?,16-/m1/s1
InChIKeyAMFUFAPZGYNFNE-GPXZADECSA-N
XLogP0.94
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 167323552) is 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one is N[C@H](C1CCN(C(=O)c2cc(=O)[nH]cn2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is AMFUFAPZGYNFNE-GPXZADECSA-N. The full InChI is InChI=1S/C17H24Cl2N4O3/c18-11-5-10(14(24)6-12(11)19)16(20)9-1-3-23(4-2-9)17(26)13-7-15(25)22-8-21-13/h7-12,14,16,24H,1-6,20H2,(H,21,22,25)/t10?,11?,12?,14?,16-/m1/s1.
What are the key properties of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one?
4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 403.31 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167323552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).