5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid

C18H20Cl2N4O4S — CID 69011468

IUPAC5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid
SMILESCC(C)(C)OC(=O)NCCSc1cc(-c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C18H20Cl2N4O4S/c1-18(2,3)28-17(27)22-4-5-29-14-8-13(23-16(21)24-14)9-6-10(15(25)26)12(20)7-11(9)19/h6-8H,4-5H2,1-3H3,(H,22,27)(H,25,26)(H2,21,23,24)
InChIKeyIFHZZKNORXJDMR-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.35
Rot. Bonds6

About 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid

5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid (PubChem CID 69011468) has the molecular formula C18H20Cl2N4O4S and a molecular weight of 459.36 g/mol. Its IUPAC name is 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid
PubChem CID69011468
Molecular FormulaC18H20Cl2N4O4S
Molecular Weight459.36 g/mol
Exact Mass458.06
IUPAC Name5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid
SMILESCC(C)(C)OC(=O)NCCSc1cc(-c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C18H20Cl2N4O4S/c1-18(2,3)28-17(27)22-4-5-29-14-8-13(23-16(21)24-14)9-6-10(15(25)26)12(20)7-11(9)19/h6-8H,4-5H2,1-3H3,(H,22,27)(H,25,26)(H2,21,23,24)
InChIKeyIFHZZKNORXJDMR-UHFFFAOYSA-N
XLogP4.35
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
CID 59224682
tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate
CID 59224707
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
tert-butyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-morpholin-4-ylethyl)amino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
CID 59224710
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
CID 123271576
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoate
CID 59224685
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
2-(2-amino-6-chloropyrimidin-4-yl)sulfanylacetic acid
CID 94830344

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid?
The IUPAC name of 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid (CID 69011468) is 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid?
The canonical SMILES for 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid is CC(C)(C)OC(=O)NCCSc1cc(-c2cc(C(=O)O)c(Cl)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid?
The InChIKey is IFHZZKNORXJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4S/c1-18(2,3)28-17(27)22-4-5-29-14-8-13(23-16(21)24-14)9-6-10(15(25)26)12(20)7-11(9)19/h6-8H,4-5H2,1-3H3,(H,22,27)(H,25,26)(H2,21,23,24).
What are the key properties of 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid?
5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid has a molecular weight of 459.36 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 69011468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).