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

C17H20ClN3O3 — CID 58220594

IUPACmethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(C)o1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-4-21(9-12-8-5-10(2)24-12)16-13(18)14(17(22)23-3)19-15(20-16)11-6-7-11/h5,8,11H,4,6-7,9H2,1-3H3
InChIKeyNFBHQVAAIKPFDN-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.72
Rot. Bonds6

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

methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate (PubChem CID 58220594) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate
PubChem CID58220594
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate
SMILESCCN(Cc1ccc(C)o1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C17H20ClN3O3/c1-4-21(9-12-8-5-10(2)24-12)16-13(18)14(17(22)23-3)19-15(20-16)11-6-7-11/h5,8,11H,4,6-7,9H2,1-3H3
InChIKeyNFBHQVAAIKPFDN-UHFFFAOYSA-N
XLogP3.72
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate (CID 58220594) is methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate is CCN(Cc1ccc(C)o1)c1nc(C2CC2)nc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate?
The InChIKey is NFBHQVAAIKPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-4-21(9-12-8-5-10(2)24-12)16-13(18)14(17(22)23-3)19-15(20-16)11-6-7-11/h5,8,11H,4,6-7,9H2,1-3H3.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[ethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).