4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile

C18H20F3N6O+ — CID 140755991

IUPAC4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C(O)C[C@H]1Nc1nc(NCc2c[nH+]ccc2C(F)(F)F)ncc1C#N
InChIInChI=1S/C18H19F3N6O/c1-17(2)13(5-14(17)28)26-15-10(6-22)8-24-16(27-15)25-9-11-7-23-4-3-12(11)18(19,20)21/h3-4,7-8,13-14,28H,5,9H2,1-2H3,(H2,24,25,26,27)/p+1/t13-,14?/m1/s1
InChIKeyQHLWNCNFYOUHJB-KWCCSABGSA-O
MW393.39 g/mol
LogP2.36
Rot. Bonds5

About 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile

4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 140755991) has the molecular formula C18H20F3N6O+ and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID140755991
Molecular FormulaC18H20F3N6O+
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Name4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)C(O)C[C@H]1Nc1nc(NCc2c[nH+]ccc2C(F)(F)F)ncc1C#N
InChIInChI=1S/C18H19F3N6O/c1-17(2)13(5-14(17)28)26-15-10(6-22)8-24-16(27-15)25-9-11-7-23-4-3-12(11)18(19,20)21/h3-4,7-8,13-14,28H,5,9H2,1-2H3,(H2,24,25,26,27)/p+1/t13-,14?/m1/s1
InChIKeyQHLWNCNFYOUHJB-KWCCSABGSA-O
XLogP2.36
TPSA108.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 163929077
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
CID 118162200
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179551
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179407
4-[[(3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(6-methyl-3-pyridinyl)ethylamino]pyrimidine-5-carbonitrile
CID 126504059
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
CID 118179472
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179420
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179409
3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 123289353
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 158937818

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile (CID 140755991) is 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile is CC1(C)C(O)C[C@H]1Nc1nc(NCc2c[nH+]ccc2C(F)(F)F)ncc1C#N.
What is the InChIKey of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is QHLWNCNFYOUHJB-KWCCSABGSA-O. The full InChI is InChI=1S/C18H19F3N6O/c1-17(2)13(5-14(17)28)26-15-10(6-22)8-24-16(27-15)25-9-11-7-23-4-3-12(11)18(19,20)21/h3-4,7-8,13-14,28H,5,9H2,1-2H3,(H2,24,25,26,27)/p+1/t13-,14?/m1/s1.
What are the key properties of 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 393.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 140755991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).