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

C20H25N5O2 — CID 118179551

IUPAC4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N
InChIInChI=1S/C20H25N5O2/c1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13/h3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25)/t16-,17+/m1/s1
InChIKeyMJRGSCSJABJSOZ-SJORKVTESA-N
MW367.45 g/mol
LogP2.07
Rot. Bonds7

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

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118179551) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID118179551
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N
InChIInChI=1S/C20H25N5O2/c1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13/h3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25)/t16-,17+/m1/s1
InChIKeyMJRGSCSJABJSOZ-SJORKVTESA-N
XLogP2.07
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179420
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
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,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile
CID 126504080
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[[(2R)-2-phenylpropyl]amino]pyrimidine-5-carbonitrile
CID 118179472
2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]pyrimidine-5-carbonitrile
CID 118179508
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]pyrimidine-5-carbonitrile
CID 118162200
4-[(3-amino-2,2-dimethylcyclobutyl)amino]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
CID 123538773

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 118179551) is 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCCc2ccc(CO)cc2)ncc1C#N.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is MJRGSCSJABJSOZ-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5O2/c1-20(2)16(9-17(20)27)24-18-15(10-21)11-23-19(25-18)22-8-7-13-3-5-14(12-26)6-4-13/h3-6,11,16-17,26-27H,7-9,12H2,1-2H3,(H2,22,23,24,25)/t16-,17+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).