methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C15H21N5O2S — CID 154953762

IUPACmethyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H21N5O2S/c1-19-4-6-20(7-5-19)10-12-11(15(21)22-2)9-17-13(18-12)14-16-3-8-23-14/h3,8H,4-7,9-10H2,1-2H3,(H,17,18)
InChIKeyOBJLPXCUOPFRJA-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.17
Rot. Bonds4

About methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 154953762) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID154953762
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Namemethyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(C)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C15H21N5O2S/c1-19-4-6-20(7-5-19)10-12-11(15(21)22-2)9-17-13(18-12)14-16-3-8-23-14/h3,8H,4-7,9-10H2,1-2H3,(H,17,18)
InChIKeyOBJLPXCUOPFRJA-UHFFFAOYSA-N
XLogP0.17
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 154953762) is methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(C)CC2)NC(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OBJLPXCUOPFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-19-4-6-20(7-5-19)10-12-11(15(21)22-2)9-17-13(18-12)14-16-3-8-23-14/h3,8H,4-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-methylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 154953762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).