4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one

C12H18IN3O2 — CID 137015506

IUPAC4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H18IN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyNRDHLUDRFAWHBC-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.73
Rot. Bonds3

About 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137015506) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID137015506
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H18IN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyNRDHLUDRFAWHBC-UHFFFAOYSA-N
XLogP1.73
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-2-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136819392
5-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956756
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956757
4-[(1-hydroxycycloheptyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956758
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956773
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956775
4-[(1-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956784
4-[(1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956785
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956786
5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956788
4-[(1-hydroxycyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956795
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956904

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 137015506) is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one is CC1CCC(O)(CNc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NRDHLUDRFAWHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-8-2-4-12(18,5-3-8)6-14-10-9(13)11(17)16-7-15-10/h7-8,18H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137015506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).