ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C24H29ClF3N5O3 — CID 144698235

IUPACethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3.2C2H6/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;2*1-2/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);2*1-2H3
InChIKeyMKLVAPIDXSJJGG-UHFFFAOYSA-N
MW527.98 g/mol
LogP6.66
Rot. Bonds8

About ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 144698235) has the molecular formula C24H29ClF3N5O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID144698235
Molecular FormulaC24H29ClF3N5O3
Molecular Weight527.98 g/mol
Exact Mass527.19
IUPAC Nameethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC.CC.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3.2C2H6/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;2*1-2/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);2*1-2H3
InChIKeyMKLVAPIDXSJJGG-UHFFFAOYSA-N
XLogP6.66
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Ethyl 6-{4-[(benzylamino)carbonyl]piperazin-1-yl}-5-chloronicotinate
CID 24751581
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
Ethyl 5-chloro-6-(4-{[(3-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751709

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 144698235) is ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is CC.CC.COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is MKLVAPIDXSJJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3.2C2H6/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;2*1-2/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);2*1-2H3.
What are the key properties of ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 527.98 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144698235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).