methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

C18H18N4O4S — CID 135794490

IUPACmethyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)n1
InChIInChI=1S/C18H18N4O4S/c1-3-4-11-8-15(23)22-18(19-11)27-9-14-20-13-7-10(17(25)26-2)5-6-12(13)16(24)21-14/h5-8H,3-4,9H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyBBSDTOORSVVTOJ-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (PubChem CID 135794490) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
PubChem CID135794490
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namemethyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)n1
InChIInChI=1S/C18H18N4O4S/c1-3-4-11-8-15(23)22-18(19-11)27-9-14-20-13-7-10(17(25)26-2)5-6-12(13)16(24)21-14/h5-8H,3-4,9H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyBBSDTOORSVVTOJ-UHFFFAOYSA-N
XLogP2.04
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135687359
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178
methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135616664
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (CID 135794490) is methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is CCCc1cc(=O)[nH]c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)n1.
What is the InChIKey of methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The InChIKey is BBSDTOORSVVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-4-11-8-15(23)22-18(19-11)27-9-14-20-13-7-10(17(25)26-2)5-6-12(13)16(24)21-14/h5-8H,3-4,9H2,1-2H3,(H,19,22,23)(H,20,21,24).
What are the key properties of methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135794490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).