4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one

C12H22N4O2 — CID 136848634

IUPAC4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CCN)C(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-12(2,3)8(5-6-13)16-10-9(18-4)11(17)15-7-14-10/h7-8H,5-6,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyHFVFSMILIGZTBG-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.95
Rot. Bonds5

About 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136848634) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136848634
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(CCN)C(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-12(2,3)8(5-6-13)16-10-9(18-4)11(17)15-7-14-10/h7-8H,5-6,13H2,1-4H3,(H2,14,15,16,17)
InChIKeyHFVFSMILIGZTBG-UHFFFAOYSA-N
XLogP0.95
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671885
4-[(2-amino-1-cyclopentylethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136672016
4-(5-aminopentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136689847
5-methoxy-4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136696608
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136696615
5-methoxy-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701810
4-(2-ethylhexylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136701818
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136703831
4-[2-(2-aminoethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704105
5-methoxy-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723589
4-[(3,3-dimethylpiperidin-2-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136733812
5-methoxy-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750472

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136848634) is 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC(CCN)C(C)(C)C)nc[nH]c1=O.
What is the InChIKey of 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is HFVFSMILIGZTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-12(2,3)8(5-6-13)16-10-9(18-4)11(17)15-7-14-10/h7-8H,5-6,13H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 254.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-4,4-dimethylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136848634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).