2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile

C19H27F2N5O2 — CID 71237424

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OC(F)F)CC3)ncc2C#N)C1
InChIInChI=1S/C19H27F2N5O2/c1-19(27)8-2-3-14(9-19)24-16-12(10-22)11-23-18(26-16)25-13-4-6-15(7-5-13)28-17(20)21/h11,13-15,17,27H,2-9H2,1H3,(H2,23,24,25,26)/t13?,14-,15?,19+/m1/s1
InChIKeyDFLMQAIFSMCTSA-QGQKBBJUSA-N
MW395.45 g/mol
LogP3.42
Rot. Bonds6

About 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237424) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237424
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OC(F)F)CC3)ncc2C#N)C1
InChIInChI=1S/C19H27F2N5O2/c1-19(27)8-2-3-14(9-19)24-16-12(10-22)11-23-18(26-16)25-13-4-6-15(7-5-13)28-17(20)21/h11,13-15,17,27H,2-9H2,1H3,(H2,23,24,25,26)/t13?,14-,15?,19+/m1/s1
InChIKeyDFLMQAIFSMCTSA-QGQKBBJUSA-N
XLogP3.42
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 71237424) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile is C[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OC(F)F)CC3)ncc2C#N)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is DFLMQAIFSMCTSA-QGQKBBJUSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c1-19(27)8-2-3-14(9-19)24-16-12(10-22)11-23-18(26-16)25-13-4-6-15(7-5-13)28-17(20)21/h11,13-15,17,27H,2-9H2,1H3,(H2,23,24,25,26)/t13?,14-,15?,19+/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 395.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).