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

C19H23F3N7O2+ — CID 163929077

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2c[nH+]cnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C19H22F3N7O2/c1-18(2)13(5-14(18)30)28-15-11(6-23)8-25-17(29-15)26-9-12-7-24-10-27-16(12)31-4-3-19(20,21)22/h7-8,10,13-14,30H,3-5,9H2,1-2H3,(H2,25,26,28,29)/p+1/t13-,14+/m1/s1
InChIKeyRHDFZAAOIDEWJL-KGLIPLIRSA-O
MW438.43 g/mol
LogP2.07
Rot. Bonds8

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

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 163929077) has the molecular formula C19H23F3N7O2+ and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile
PubChem CID163929077
Molecular FormulaC19H23F3N7O2+
Molecular Weight438.43 g/mol
Exact Mass438.19
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2c[nH+]cnc2OCCC(F)(F)F)ncc1C#N
InChIInChI=1S/C19H22F3N7O2/c1-18(2)13(5-14(18)30)28-15-11(6-23)8-25-17(29-15)26-9-12-7-24-10-27-16(12)31-4-3-19(20,21)22/h7-8,10,13-14,30H,3-5,9H2,1-2H3,(H2,25,26,28,29)/p+1/t13-,14+/m1/s1
InChIKeyRHDFZAAOIDEWJL-KGLIPLIRSA-O
XLogP2.07
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[[(1R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 140755991
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
4-[(2,2-dimethylcyclobutyl)amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 162616300
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-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179409
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-[[(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
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-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
CID 118179472
4-[[(3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(6-methyl-3-pyridinyl)ethylamino]pyrimidine-5-carbonitrile
CID 126504059

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2c[nH+]cnc2OCCC(F)(F)F)ncc1C#N.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is RHDFZAAOIDEWJL-KGLIPLIRSA-O. The full InChI is InChI=1S/C19H22F3N7O2/c1-18(2)13(5-14(18)30)28-15-11(6-23)8-25-17(29-15)26-9-12-7-24-10-27-16(12)31-4-3-19(20,21)22/h7-8,10,13-14,30H,3-5,9H2,1-2H3,(H2,25,26,28,29)/p+1/t13-,14+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 438.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[4-(3,3,3-trifluoropropoxy)pyrimidin-1-ium-5-yl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).