4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile

C20H25N5O — CID 118179472

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1)c1ccccc1
InChIInChI=1S/C20H25N5O/c1-13(14-7-5-4-6-8-14)11-22-19-23-12-15(10-21)18(25-19)24-16-9-17(26)20(16,2)3/h4-8,12-13,16-17,26H,9,11H2,1-3H3,(H2,22,23,24,25)/t13-,16+,17-/m0/s1
InChIKeyIPWYEKRXIOPNFX-XKQJLSEDSA-N
MW351.45 g/mol
LogP3.14
Rot. Bonds6

About 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179472) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179472
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1)c1ccccc1
InChIInChI=1S/C20H25N5O/c1-13(14-7-5-4-6-8-14)11-22-19-23-12-15(10-21)18(25-19)24-16-9-17(26)20(16,2)3/h4-8,12-13,16-17,26H,9,11H2,1-3H3,(H2,22,23,24,25)/t13-,16+,17-/m0/s1
InChIKeyIPWYEKRXIOPNFX-XKQJLSEDSA-N
XLogP3.14
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179551
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-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidine-5-carbonitrile
CID 118179319
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-(1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179407
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
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)-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-[3-(6-methyl-2-pyridinyl)propyl]pyrimidine-5-carbonitrile
CID 159657573
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile (CID 118179472) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile is C[C@@H](CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1)c1ccccc1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IPWYEKRXIOPNFX-XKQJLSEDSA-N. The full InChI is InChI=1S/C20H25N5O/c1-13(14-7-5-4-6-8-14)11-22-19-23-12-15(10-21)18(25-19)24-16-9-17(26)20(16,2)3/h4-8,12-13,16-17,26H,9,11H2,1-3H3,(H2,22,23,24,25)/t13-,16+,17-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).