ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid

C21H30N6O4S — CID 175430749

IUPACethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)c1cnc(Nc2cccc(C)c2)nc1NCCCNC(N)=S
InChIInChI=1S/C18H24N6O2S.C3H6O2/c1-3-26-16(25)14-11-22-18(23-13-7-4-6-12(2)10-13)24-15(14)20-8-5-9-21-17(19)27;1-2-3(4)5/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H3,19,21,27)(H2,20,22,23,24);2H2,1H3,(H,4,5)
InChIKeyDARMRWDRMUMURO-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.82
Rot. Bonds10

About ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid

ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid (PubChem CID 175430749) has the molecular formula C21H30N6O4S and a molecular weight of 462.58 g/mol. Its IUPAC name is ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid.

Molecular Properties

Compound Nameethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
PubChem CID175430749
Molecular FormulaC21H30N6O4S
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Nameethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid
SMILESCCC(=O)O.CCOC(=O)c1cnc(Nc2cccc(C)c2)nc1NCCCNC(N)=S
InChIInChI=1S/C18H24N6O2S.C3H6O2/c1-3-26-16(25)14-11-22-18(23-13-7-4-6-12(2)10-13)24-15(14)20-8-5-9-21-17(19)27;1-2-3(4)5/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H3,19,21,27)(H2,20,22,23,24);2H2,1H3,(H,4,5)
InChIKeyDARMRWDRMUMURO-UHFFFAOYSA-N
XLogP2.82
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-bis(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22060485
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
3-[3-[[5-ethoxycarbonyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372206
ethyl 2-(3-hydroxyanilino)-4-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 22060720
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
ethyl 2-(2-methoxyanilino)-4-(3-methoxyanilino)pyrimidine-5-carboxylate
CID 171546729
3-[3-[[5-ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 18460850
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid?
The IUPAC name of ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid (CID 175430749) is ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid.
What is the SMILES notation for ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid?
The canonical SMILES for ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid is CCC(=O)O.CCOC(=O)c1cnc(Nc2cccc(C)c2)nc1NCCCNC(N)=S.
What is the InChIKey of ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid?
The InChIKey is DARMRWDRMUMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S.C3H6O2/c1-3-26-16(25)14-11-22-18(23-13-7-4-6-12(2)10-13)24-15(14)20-8-5-9-21-17(19)27;1-2-3(4)5/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H3,19,21,27)(H2,20,22,23,24);2H2,1H3,(H,4,5).
What are the key properties of ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid?
ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid has a molecular weight of 462.58 g/mol, XLogP of 2.82, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(carbamothioylamino)propylamino]-2-(3-methylanilino)pyrimidine-5-carboxylate;propanoic acid is sourced from PubChem (CID 175430749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).