5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

C12H20BrN3O — CID 136750468

IUPAC5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyLPDVNFVRCYWRKI-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.87
Rot. Bonds5

About 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136750468) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136750468
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)C(CNc1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17)
InChIKeyLPDVNFVRCYWRKI-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701816
5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701824
5-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716229
5-bromo-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723586
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750469
4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750479
4-[(1-amino-3-methylpentan-3-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136757203
5-bromo-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757526
5-bromo-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768847
5-bromo-4-[(3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136786652
5-bromo-4-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805331

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one (CID 136750468) is 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is CC(C)C(CNc1nc[nH]c(=O)c1Br)C(C)C.
What is the InChIKey of 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is LPDVNFVRCYWRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-7(2)9(8(3)4)5-14-11-10(13)12(17)16-6-15-11/h6-9H,5H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136750468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).