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

C18H22ClN3O3 — CID 58220591

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(Cc2ccc(C)o2)C(C)C)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10(2)22(9-13-8-5-11(3)25-13)17-14(19)15(18(23)24-4)20-16(21-17)12-6-7-12/h5,8,10,12H,6-7,9H2,1-4H3
InChIKeyVELZDXAKXXXGDN-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.11
Rot. Bonds6

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

methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate (PubChem CID 58220591) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate
PubChem CID58220591
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(Cc2ccc(C)o2)C(C)C)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-10(2)22(9-13-8-5-11(3)25-13)17-14(19)15(18(23)24-4)20-16(21-17)12-6-7-12/h5,8,10,12H,6-7,9H2,1-4H3
InChIKeyVELZDXAKXXXGDN-UHFFFAOYSA-N
XLogP4.11
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.11
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-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate (CID 58220591) is methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N(Cc2ccc(C)o2)C(C)C)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate?
The InChIKey is VELZDXAKXXXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10(2)22(9-13-8-5-11(3)25-13)17-14(19)15(18(23)24-4)20-16(21-17)12-6-7-12/h5,8,10,12H,6-7,9H2,1-4H3.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 4.11, 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-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).