6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine

C20H22N6O3 — CID 10363213

IUPAC6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O3/c1-3-14-18(19(21)25-20(22)24-14)12-8-9-15(16(10-12)26(27)28)23-11-13-6-4-5-7-17(13)29-2/h4-10,23H,3,11H2,1-2H3,(H4,21,22,24,25)
InChIKeyIVBAMUIIIDZTSA-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.40
Rot. Bonds7

About 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine

6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine (PubChem CID 10363213) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine
PubChem CID10363213
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N6O3/c1-3-14-18(19(21)25-20(22)24-14)12-8-9-15(16(10-12)26(27)28)23-11-13-6-4-5-7-17(13)29-2/h4-10,23H,3,11H2,1-2H3,(H4,21,22,24,25)
InChIKeyIVBAMUIIIDZTSA-UHFFFAOYSA-N
XLogP3.40
TPSA142.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.40
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine (CID 10363213) is 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine?
The InChIKey is IVBAMUIIIDZTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-14-18(19(21)25-20(22)24-14)12-8-9-15(16(10-12)26(27)28)23-11-13-6-4-5-7-17(13)29-2/h4-10,23H,3,11H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine has a molecular weight of 394.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-[(2-methoxyphenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10363213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).