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

C19H27F2N5O2 — CID 71237478

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C19H27F2N5O2/c20-18(21)28-16-7-5-13(6-8-16)25-19-23-11-12(10-22)17(26-19)24-14-3-1-2-4-15(27)9-14/h11,13-16,18,27H,1-9H2,(H2,23,24,25,26)/t13?,14-,15+,16?/m1/s1
InChIKeyODQMFWMTQLAOJM-FYRZTWFESA-N
MW395.45 g/mol
LogP3.42
Rot. Bonds6

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

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237478) 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-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237478
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C19H27F2N5O2/c20-18(21)28-16-7-5-13(6-8-16)25-19-23-11-12(10-22)17(26-19)24-14-3-1-2-4-15(27)9-14/h11,13-16,18,27H,1-9H2,(H2,23,24,25,26)/t13?,14-,15+,16?/m1/s1
InChIKeyODQMFWMTQLAOJM-FYRZTWFESA-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-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile (CID 71237478) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ODQMFWMTQLAOJM-FYRZTWFESA-N. The full InChI is InChI=1S/C19H27F2N5O2/c20-18(21)28-16-7-5-13(6-8-16)25-19-23-11-12(10-22)17(26-19)24-14-3-1-2-4-15(27)9-14/h11,13-16,18,27H,1-9H2,(H2,23,24,25,26)/t13?,14-,15+,16?/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]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-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).