methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate

C22H26ClN3O3 — CID 58220710

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C/C=C/c2ccccc2OC)C(C)C)c1Cl
InChIInChI=1S/C22H26ClN3O3/c1-14(2)26(13-7-9-15-8-5-6-10-17(15)28-3)21-18(23)19(22(27)29-4)24-20(25-21)16-11-12-16/h5-10,14,16H,11-13H2,1-4H3/b9-7+
InChIKeyMMGMGCBJMKCAIK-VQHVLOKHSA-N
MW415.92 g/mol
LogP4.73
Rot. Bonds8

About methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate (PubChem CID 58220710) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate
PubChem CID58220710
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N(C/C=C/c2ccccc2OC)C(C)C)c1Cl
InChIInChI=1S/C22H26ClN3O3/c1-14(2)26(13-7-9-15-8-5-6-10-17(15)28-3)21-18(23)19(22(27)29-4)24-20(25-21)16-11-12-16/h5-10,14,16H,11-13H2,1-4H3/b9-7+
InChIKeyMMGMGCBJMKCAIK-VQHVLOKHSA-N
XLogP4.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.73
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-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate (CID 58220710) is methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N(C/C=C/c2ccccc2OC)C(C)C)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate?
The InChIKey is MMGMGCBJMKCAIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-14(2)26(13-7-9-15-8-5-6-10-17(15)28-3)21-18(23)19(22(27)29-4)24-20(25-21)16-11-12-16/h5-10,14,16H,11-13H2,1-4H3/b9-7+.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 4.73, 8 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-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-propan-2-ylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).