4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one

C10H13ClIN3O2 — CID 136730484

IUPAC4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CCl)CCOCC2)c1I
InChIInChI=1S/C10H13ClIN3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16)
InChIKeyOPFPWVLUCDZTEP-UHFFFAOYSA-N
MW369.59 g/mol
LogP1.57
Rot. Bonds3

About 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one

4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136730484) has the molecular formula C10H13ClIN3O2 and a molecular weight of 369.59 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136730484
Molecular FormulaC10H13ClIN3O2
Molecular Weight369.59 g/mol
Exact Mass368.97
IUPAC Name4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CCl)CCOCC2)c1I
InChIInChI=1S/C10H13ClIN3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16)
InChIKeyOPFPWVLUCDZTEP-UHFFFAOYSA-N
XLogP1.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730482
5-bromo-4-[[4-(chloromethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730483
5-chloro-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971603
5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971605
4-[3-(chloromethyl)pentan-3-ylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971919

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136730484) is 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CCl)CCOCC2)c1I.
What is the InChIKey of 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OPFPWVLUCDZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O2/c11-5-10(1-3-17-4-2-10)15-8-7(12)9(16)14-6-13-8/h6H,1-5H2,(H2,13,14,15,16).
What are the key properties of 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.59 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).