5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one

C13H19IN2O3 — CID 136964011

IUPAC5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C13H19IN2O3/c1-8(2)10-9(14)11(17)16-12(15-10)13(18-3)4-6-19-7-5-13/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyTXZZGJDNBLQVJS-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.15
Rot. Bonds3

About 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one

5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136964011) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136964011
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C13H19IN2O3/c1-8(2)10-9(14)11(17)16-12(15-10)13(18-3)4-6-19-7-5-13/h8H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyTXZZGJDNBLQVJS-UHFFFAOYSA-N
XLogP2.15
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
CID 136964013
5-bromo-2-(1-methoxycyclopentyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136951896
5-bromo-2-(4-methoxyoxan-4-yl)-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136964103
2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136963703
2-[4-amino-2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136964595
4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136963943
4-hydroxy-5-iodo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745253
2-(1-methoxycycloheptyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136963734
4-ethyl-5-iodo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 136963968
[2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 114361367
5-iodo-2-(1-methoxybutyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136983253
5-bromo-2-(1-ethoxycyclopentyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136963992

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one (CID 136964011) is 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one is COC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is TXZZGJDNBLQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-8(2)10-9(14)11(17)16-12(15-10)13(18-3)4-6-19-7-5-13/h8H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one?
5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 378.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-methoxyoxan-4-yl)-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136964011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).