4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one

C10H17IN4O — CID 136757124

IUPAC4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)(CCN)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H17IN4O/c1-3-10(2,4-5-12)15-8-7(11)9(16)14-6-13-8/h6H,3-5,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyAQQORVIEQKGEKP-UHFFFAOYSA-N
MW336.18 g/mol
LogP1.30
Rot. Bonds5

About 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136757124) has the molecular formula C10H17IN4O and a molecular weight of 336.18 g/mol. Its IUPAC name is 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136757124
Molecular FormulaC10H17IN4O
Molecular Weight336.18 g/mol
Exact Mass336.04
IUPAC Name4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(C)(CCN)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H17IN4O/c1-3-10(2,4-5-12)15-8-7(11)9(16)14-6-13-8/h6H,3-5,12H2,1-2H3,(H2,13,14,15,16)
InChIKeyAQQORVIEQKGEKP-UHFFFAOYSA-N
XLogP1.30
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136757124) is 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(C)(CCN)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is AQQORVIEQKGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IN4O/c1-3-10(2,4-5-12)15-8-7(11)9(16)14-6-13-8/h6H,3-5,12H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 336.18 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136757124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).