methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate

C18H19ClFN3O2 — CID 58220716

IUPACmethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(F)cc1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C18H19ClFN3O2/c1-3-23(10-11-4-8-13(20)9-5-11)17-14(19)15(18(24)25-2)21-16(22-17)12-6-7-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyLVHCWOHQRYYSON-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.96
Rot. Bonds6

About methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate (PubChem CID 58220716) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate
PubChem CID58220716
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(F)cc1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C18H19ClFN3O2/c1-3-23(10-11-4-8-13(20)9-5-11)17-14(19)15(18(24)25-2)21-16(22-17)12-6-7-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyLVHCWOHQRYYSON-UHFFFAOYSA-N
XLogP3.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate (CID 58220716) is methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate is CCN(Cc1ccc(F)cc1)c1nc(C2CC2)nc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate?
The InChIKey is LVHCWOHQRYYSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2/c1-3-23(10-11-4-8-13(20)9-5-11)17-14(19)15(18(24)25-2)21-16(22-17)12-6-7-12/h4-5,8-9,12H,3,6-7,10H2,1-2H3.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(4-fluorophenyl)methyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).