2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine

C11H11N5O2 — CID 116795542

IUPAC2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O2/c12-10-5-6-13-11(15-10)14-7-8-1-3-9(4-2-8)16(17)18/h1-6H,7H2,(H3,12,13,14,15)
InChIKeyXHFIVJUQFINRMM-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.58
Rot. Bonds4

About 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine

2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 116795542) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID116795542
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H11N5O2/c12-10-5-6-13-11(15-10)14-7-8-1-3-9(4-2-8)16(17)18/h1-6H,7H2,(H3,12,13,14,15)
InChIKeyXHFIVJUQFINRMM-UHFFFAOYSA-N
XLogP1.58
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(4-nitrophenyl)methyl]quinazolin-2-amine
CID 114788894
4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
2-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 106192668
2-[[(5-nitro-2-pyridinyl)amino]methyl]pyrimidin-4-amine
CID 133367182
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
6-amino-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62239653
3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 62711144
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine (CID 116795542) is 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine is Nc1ccnc(NCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is XHFIVJUQFINRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-10-5-6-13-11(15-10)14-7-8-1-3-9(4-2-8)16(17)18/h1-6H,7H2,(H3,12,13,14,15).
What are the key properties of 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine?
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 245.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 116795542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).