methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate

C15H22F2N4O4 — CID 137379965

IUPACmethyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C15H22F2N4O4/c1-24-13(23)11-8-19-15(18-6-7-25-14(16)17)21-12(11)20-9-2-4-10(22)5-3-9/h8-10,14,22H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeyGGEKMMLGAVTLJJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.63
Rot. Bonds8

About methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate

methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate (PubChem CID 137379965) has the molecular formula C15H22F2N4O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
PubChem CID137379965
Molecular FormulaC15H22F2N4O4
Molecular Weight360.36 g/mol
Exact Mass360.16
IUPAC Namemethyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C15H22F2N4O4/c1-24-13(23)11-8-19-15(18-6-7-25-14(16)17)21-12(11)20-9-2-4-10(22)5-3-9/h8-10,14,22H,2-7H2,1H3,(H2,18,19,20,21)
InChIKeyGGEKMMLGAVTLJJ-UHFFFAOYSA-N
XLogP1.63
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
CID 137399146
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 137399120
methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
CID 123900835
4-[(3-ethylcyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71244293
4-[(3-hydroxycyclopentyl)amino]-2-[[4-(methoxymethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 78044523
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 78044372
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
CID 137399625
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118439812
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
2-[(4-hydroxycyclohexyl)amino]-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 71237270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate (CID 137379965) is methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate is COC(=O)c1cnc(NCCOC(F)F)nc1NC1CCC(O)CC1.
What is the InChIKey of methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The InChIKey is GGEKMMLGAVTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O4/c1-24-13(23)11-8-19-15(18-6-7-25-14(16)17)21-12(11)20-9-2-4-10(22)5-3-9/h8-10,14,22H,2-7H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate has a molecular weight of 360.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 137379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).