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

C10H15IN4O2 — CID 137003241

IUPAC4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC1(Nc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C10H15IN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16)
InChIKeyGEIKQIHAMXFNKK-UHFFFAOYSA-N
MW350.16 g/mol
LogP0.29
Rot. Bonds3

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

4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 137003241) has the molecular formula C10H15IN4O2 and a molecular weight of 350.16 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID137003241
Molecular FormulaC10H15IN4O2
Molecular Weight350.16 g/mol
Exact Mass350.02
IUPAC Name4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC1(Nc2nc[nH]c(=O)c2I)CCOCC1
InChIInChI=1S/C10H15IN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16)
InChIKeyGEIKQIHAMXFNKK-UHFFFAOYSA-N
XLogP0.29
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(aminomethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136819503
5-amino-4-[[4-(aminomethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136819535
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
CID 136819575
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136819617
5-iodo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824069
5-amino-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136824104
5-iodo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956145
5-iodo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956641
5-iodo-4-[1-(oxolan-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136957312
5-iodo-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136957867
5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136964283
5-iodo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971605

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one (CID 137003241) is 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is NCC1(Nc2nc[nH]c(=O)c2I)CCOCC1.
What is the InChIKey of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GEIKQIHAMXFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16).
What are the key properties of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 350.16 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 137003241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).