methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

C22H28ClFN4O4 — CID 87597978

IUPACmethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN(c2cc(C(=O)OC)nc(Cl)n2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C22H28ClFN4O4/c1-4-31-17-10-14(11-18(20(17)24)32-5-2)13-28(15-6-8-25-9-7-15)19-12-16(21(29)30-3)26-22(23)27-19/h10-12,15,25H,4-9,13H2,1-3H3
InChIKeyMKHXJZZYPQTWIN-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.61
Rot. Bonds9

About methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (PubChem CID 87597978) has the molecular formula C22H28ClFN4O4 and a molecular weight of 466.94 g/mol. Its IUPAC name is methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
PubChem CID87597978
Molecular FormulaC22H28ClFN4O4
Molecular Weight466.94 g/mol
Exact Mass466.18
IUPAC Namemethyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN(c2cc(C(=O)OC)nc(Cl)n2)C2CCNCC2)cc(OCC)c1F
InChIInChI=1S/C22H28ClFN4O4/c1-4-31-17-10-14(11-18(20(17)24)32-5-2)13-28(15-6-8-25-9-7-15)19-12-16(21(29)30-3)26-22(23)27-19/h10-12,15,25H,4-9,13H2,1-3H3
InChIKeyMKHXJZZYPQTWIN-UHFFFAOYSA-N
XLogP3.61
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (CID 87597978) is methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is CCOc1cc(CN(c2cc(C(=O)OC)nc(Cl)n2)C2CCNCC2)cc(OCC)c1F.
What is the InChIKey of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The InChIKey is MKHXJZZYPQTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O4/c1-4-31-17-10-14(11-18(20(17)24)32-5-2)13-28(15-6-8-25-9-7-15)19-12-16(21(29)30-3)26-22(23)27-19/h10-12,15,25H,4-9,13H2,1-3H3.
What are the key properties of methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(3,5-diethoxy-4-fluorophenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 87597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).