2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H10ClN5O2S — CID 61297511

IUPAC2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10ClN5O2S/c12-7-2-1-6(3-8(7)17(18)19)5-20-11-15-9(13)4-10(14)16-11/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyABTJHSIJNKQJRC-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.49
Rot. Bonds4

About 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 61297511) has the molecular formula C11H10ClN5O2S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID61297511
Molecular FormulaC11H10ClN5O2S
Molecular Weight311.75 g/mol
Exact Mass311.02
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10ClN5O2S/c12-7-2-1-6(3-8(7)17(18)19)5-20-11-15-9(13)4-10(14)16-11/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyABTJHSIJNKQJRC-UHFFFAOYSA-N
XLogP2.49
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 61297511) is 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is ABTJHSIJNKQJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2S/c12-7-2-1-6(3-8(7)17(18)19)5-20-11-15-9(13)4-10(14)16-11/h1-4H,5H2,(H4,13,14,15,16).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 311.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 61297511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).