4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C16H29N3O — CID 136701811

IUPAC4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C16H29N3O/c1-12(2)9-7-5-6-8-10-17-14-11-15(20)19-16(18-14)13(3)4/h11-13H,5-10H2,1-4H3,(H2,17,18,19,20)
InChIKeyZBTYMCBKWKABIC-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.91
Rot. Bonds9

About 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136701811) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136701811
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C16H29N3O/c1-12(2)9-7-5-6-8-10-17-14-11-15(20)19-16(18-14)13(3)4/h11-13H,5-10H2,1-4H3,(H2,17,18,19,20)
InChIKeyZBTYMCBKWKABIC-UHFFFAOYSA-N
XLogP3.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octan-2-yl-1H-pyrimidin-6-one
CID 155019745
2-methyl-4-(octylamino)-1H-pyrimidin-6-one
CID 135818518
4-(dodecylamino)-2-methyl-1H-pyrimidin-6-one
CID 135818519
2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one
CID 135818520
2-propan-2-yl-4-(propylamino)-1H-pyrimidin-6-one
CID 136294351
4-(dimethylamino)-2-(piperidin-3-ylmethyl)-1H-pyrimidin-6-one
CID 136345065
4-[(2-amino-1-cyclopentylethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136672018
4-[(2-amino-1-cyclopentylethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136672023
4-(5-aminopentylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136689850
4-(5-aminopentylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136689851
2-ethyl-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701809
2-cyclopropyl-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701814

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136701811) is 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)CCCCCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZBTYMCBKWKABIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-12(2)9-7-5-6-8-10-17-14-11-15(20)19-16(18-14)13(3)4/h11-13H,5-10H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 279.43 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyloctylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136701811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).