5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

C19H18Cl2N6O2 — CID 10342809

IUPAC5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N6O2/c1-2-14-17(18(22)26-19(23)25-14)11-4-6-15(16(8-11)27(28)29)24-9-10-3-5-12(20)13(21)7-10/h3-8,24H,2,9H2,1H3,(H4,22,23,25,26)
InChIKeyPHSFDXSFHALXMN-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.70
Rot. Bonds6

About 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 10342809) has the molecular formula C19H18Cl2N6O2 and a molecular weight of 433.30 g/mol. Its IUPAC name is 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID10342809
Molecular FormulaC19H18Cl2N6O2
Molecular Weight433.30 g/mol
Exact Mass432.09
IUPAC Name5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18Cl2N6O2/c1-2-14-17(18(22)26-19(23)25-14)11-4-6-15(16(8-11)27(28)29)24-9-10-3-5-12(20)13(21)7-10/h3-8,24H,2,9H2,1H3,(H4,22,23,25,26)
InChIKeyPHSFDXSFHALXMN-UHFFFAOYSA-N
XLogP4.70
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.70
H-Bond Donors ≤ 53
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 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 10342809) is 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is PHSFDXSFHALXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O2/c1-2-14-17(18(22)26-19(23)25-14)11-4-6-15(16(8-11)27(28)29)24-9-10-3-5-12(20)13(21)7-10/h3-8,24H,2,9H2,1H3,(H4,22,23,25,26).
What are the key properties of 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 433.30 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,4-dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 10342809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).