4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one

C8H12ClN3O — CID 137009466

IUPAC4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-6-5(9)7(13)11-4-10-6/h4H,1-3H3,(H2,10,11,12,13)
InChIKeyTYAQFFBFAKFWMG-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.63
Rot. Bonds1

About 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one

4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one (PubChem CID 137009466) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one
PubChem CID137009466
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-6-5(9)7(13)11-4-10-6/h4H,1-3H3,(H2,10,11,12,13)
InChIKeyTYAQFFBFAKFWMG-UHFFFAOYSA-N
XLogP1.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one
CID 137259116
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671887
5-chloro-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679985
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
5-chloro-4-(3-methylpentan-3-ylamino)-1H-pyrimidin-6-one
CID 136757524
5-chloro-4-(2-cyclopropylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136870776
5-chloro-4-(pent-1-yn-3-ylamino)-1H-pyrimidin-6-one
CID 136880845
4-(4-aminopentylamino)-5-chloro-1H-pyrimidin-6-one
CID 136902402
5-chloro-4-[methyl-[2-methyl-3-(methylamino)propyl]amino]-1H-pyrimidin-6-one
CID 136914204
5-chloro-4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136918127

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one (CID 137009466) is 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one is CC(C)(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is TYAQFFBFAKFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-8(2,3)12-6-5(9)7(13)11-4-10-6/h4H,1-3H3,(H2,10,11,12,13).
What are the key properties of 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one?
4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 201.66 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137009466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).