4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one

C12H20IN3O — CID 136971109

IUPAC4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(c1nc[nH]c(=O)c1I)C(C)CC
InChIInChI=1S/C12H20IN3O/c1-4-6-7-16(9(3)5-2)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyWELDWHWPNLOTQT-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.78
Rot. Bonds6

About 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971109) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971109
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCCCN(c1nc[nH]c(=O)c1I)C(C)CC
InChIInChI=1S/C12H20IN3O/c1-4-6-7-16(9(3)5-2)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyWELDWHWPNLOTQT-UHFFFAOYSA-N
XLogP2.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971133
5-iodo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971136
5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971139
4-[butan-2-yl(ethyl)amino]-1H-pyrimidin-6-one
CID 136449958
5-Iodo-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
CID 66308042
3-[4-(Ethylamino)butyl]-5-iodopyrimidin-4-one
CID 66308875
5-Iodo-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
CID 66309293
5-Iodo-3-[4-(propylamino)butyl]pyrimidin-4-one
CID 66310362
3-[4-(Cyclopropylamino)butyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339804

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971109) is 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one is CCCCN(c1nc[nH]c(=O)c1I)C(C)CC.
What is the InChIKey of 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WELDWHWPNLOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O/c1-4-6-7-16(9(3)5-2)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 349.22 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(butyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).