4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C10H16F2N4O — CID 136979152

IUPAC4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)(F)CN)cc(=O)[nH]1
InChIInChI=1S/C10H16F2N4O/c1-6(2)9-15-7(3-8(17)16-9)14-5-10(11,12)4-13/h3,6H,4-5,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyHHLCDKXDSBIQEX-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.90
Rot. Bonds5

About 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136979152) has the molecular formula C10H16F2N4O and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136979152
Molecular FormulaC10H16F2N4O
Molecular Weight246.26 g/mol
Exact Mass246.13
IUPAC Name4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(F)(F)CN)cc(=O)[nH]1
InChIInChI=1S/C10H16F2N4O/c1-6(2)9-15-7(3-8(17)16-9)14-5-10(11,12)4-13/h3,6H,4-5,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyHHLCDKXDSBIQEX-UHFFFAOYSA-N
XLogP0.90
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminopropan-2-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103432
2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103461
2-(1-aminopropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103466
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
4-(ethylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802785

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136979152) is 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC(F)(F)CN)cc(=O)[nH]1.
What is the InChIKey of 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is HHLCDKXDSBIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O/c1-6(2)9-15-7(3-8(17)16-9)14-5-10(11,12)4-13/h3,6H,4-5,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 246.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-difluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).