methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate

C17H17Cl2N3O2S — CID 58220680

IUPACmethyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESC=CCN(Cc1ccc(Cl)s1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C17H17Cl2N3O2S/c1-3-8-22(9-11-6-7-12(18)25-11)16-13(19)14(17(23)24-2)20-15(21-16)10-4-5-10/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyBCAGBBUZARZHMN-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.70
Rot. Bonds7

About methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate

methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 58220680) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID58220680
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Namemethyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate
SMILESC=CCN(Cc1ccc(Cl)s1)c1nc(C2CC2)nc(C(=O)OC)c1Cl
InChIInChI=1S/C17H17Cl2N3O2S/c1-3-8-22(9-11-6-7-12(18)25-11)16-13(19)14(17(23)24-2)20-15(21-16)10-4-5-10/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyBCAGBBUZARZHMN-UHFFFAOYSA-N
XLogP4.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate (CID 58220680) is methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate is C=CCN(Cc1ccc(Cl)s1)c1nc(C2CC2)nc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is BCAGBBUZARZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-3-8-22(9-11-6-7-12(18)25-11)16-13(19)14(17(23)24-2)20-15(21-16)10-4-5-10/h3,6-7,10H,1,4-5,8-9H2,2H3.
What are the key properties of methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate?
methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 398.32 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 58220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).