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

C18H25F2N5O2 — CID 66576879

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C18H25F2N5O2/c19-17(20)27-15-6-4-12(5-7-15)24-18-22-10-11(9-21)16(25-18)23-13-2-1-3-14(26)8-13/h10,12-15,17,26H,1-8H2,(H2,22,23,24,25)/t12?,13-,14+,15?/m1/s1
InChIKeyZURIBRBKTFOUAZ-FUUBYGMNSA-N
MW381.43 g/mol
LogP3.03
Rot. Bonds6

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

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 66576879) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID66576879
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C18H25F2N5O2/c19-17(20)27-15-6-4-12(5-7-15)24-18-22-10-11(9-21)16(25-18)23-13-2-1-3-14(26)8-13/h10,12-15,17,26H,1-8H2,(H2,22,23,24,25)/t12?,13-,14+,15?/m1/s1
InChIKeyZURIBRBKTFOUAZ-FUUBYGMNSA-N
XLogP3.03
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-((1R,3S)-3-hydroxycyclohexylamino)-2-(4-(2,2,2-trifluoroethoxy)cyclohexyl-amino)pyrimidine-5-carboxamide
CID 66575842
2-(4,4-difluorocyclohexylamino)-4-((1R,3S)-3-hydroxycyclohexylamino)pyrimidine-5-carboxamide
CID 66575928
4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237065
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237171
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237429
4-[[(1S,3S)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237490
4-[[(1S,3R)-3-hydroxycyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237622
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237940
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(trideuteriomethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 118375343
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 75512521
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 11856531
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 66576881

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (CID 66576879) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ZURIBRBKTFOUAZ-FUUBYGMNSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c19-17(20)27-15-6-4-12(5-7-15)24-18-22-10-11(9-21)16(25-18)23-13-2-1-3-14(26)8-13/h10,12-15,17,26H,1-8H2,(H2,22,23,24,25)/t12?,13-,14+,15?/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 381.43 g/mol, XLogP of 3.03, 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-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).