[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate

C16H17N3O4S2 — CID 87142261

IUPAC[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
SMILESCCC(=O)Oc1c(CS)nc(Cc2ccc([N+](=O)[O-])cc2)nc1CS
InChIInChI=1S/C16H17N3O4S2/c1-2-15(20)23-16-12(8-24)17-14(18-13(16)9-25)7-10-3-5-11(6-4-10)19(21)22/h3-6,24-25H,2,7-9H2,1H3
InChIKeyJFZSFQVVDZSLLH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.15
Rot. Bonds7

About [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate

[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate (PubChem CID 87142261) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate.

Molecular Properties

Compound Name[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
PubChem CID87142261
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
SMILESCCC(=O)Oc1c(CS)nc(Cc2ccc([N+](=O)[O-])cc2)nc1CS
InChIInChI=1S/C16H17N3O4S2/c1-2-15(20)23-16-12(8-24)17-14(18-13(16)9-25)7-10-3-5-11(6-4-10)19(21)22/h3-6,24-25H,2,7-9H2,1H3
InChIKeyJFZSFQVVDZSLLH-UHFFFAOYSA-N
XLogP3.15
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
CID 19775556
methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
CID 174491447
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
CID 143084014
[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
CID 3627330
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate?
The IUPAC name of [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate (CID 87142261) is [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate.
What is the SMILES notation for [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate?
The canonical SMILES for [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate is CCC(=O)Oc1c(CS)nc(Cc2ccc([N+](=O)[O-])cc2)nc1CS.
What is the InChIKey of [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate?
The InChIKey is JFZSFQVVDZSLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-2-15(20)23-16-12(8-24)17-14(18-13(16)9-25)7-10-3-5-11(6-4-10)19(21)22/h3-6,24-25H,2,7-9H2,1H3.
What are the key properties of [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate?
[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate has a molecular weight of 379.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate is sourced from PubChem (CID 87142261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).