2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

C18H27F2N5O3 — CID 78044372

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1NC1CCCC(O)C1
InChIInChI=1S/C18H27F2N5O3/c19-17(20)28-13-6-4-10(5-7-13)24-18-22-9-14(15(21)27)16(25-18)23-11-2-1-3-12(26)8-11/h9-13,17,26H,1-8H2,(H2,21,27)(H2,22,23,24,25)
InChIKeyXDCXOEWLQRRVOM-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.25
Rot. Bonds7

About 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 78044372) has the molecular formula C18H27F2N5O3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID78044372
Molecular FormulaC18H27F2N5O3
Molecular Weight399.44 g/mol
Exact Mass399.21
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1NC1CCCC(O)C1
InChIInChI=1S/C18H27F2N5O3/c19-17(20)28-13-6-4-10(5-7-13)24-18-22-9-14(15(21)27)16(25-18)23-11-2-1-3-12(26)8-11/h9-13,17,26H,1-8H2,(H2,21,27)(H2,22,23,24,25)
InChIKeyXDCXOEWLQRRVOM-UHFFFAOYSA-N
XLogP2.25
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
2-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66575841
4-[(3-hydroxycyclopentyl)amino]-2-[[4-(methoxymethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 78044523
tert-butyl N-[4-[[5-carbamoyl-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 118373031
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237054
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
4-(but-1-en-2-ylamino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 130441517
2-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237803
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-(5,6,7,8-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 71237646
2-[[(1R,3S)-3-hydroxycyclopentyl]amino]-4-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 66576165
2-(1-bicyclo[1.1.1]pentanylamino)-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
CID 71237664

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 78044372) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1NC1CCCC(O)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is XDCXOEWLQRRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N5O3/c19-17(20)28-13-6-4-10(5-7-13)24-18-22-9-14(15(21)27)16(25-18)23-11-2-1-3-12(26)8-11/h9-13,17,26H,1-8H2,(H2,21,27)(H2,22,23,24,25).
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 78044372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).