1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea

C17H21N5O3 — CID 154749625

IUPAC1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCc1cc(NCc2ccc(NC(=O)NC(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-11(2)20-17(23)21-14-6-4-13(5-7-14)9-18-16-8-12(3)15(10-19-16)22(24)25/h4-8,10-11H,9H2,1-3H3,(H,18,19)(H2,20,21,23)
InChIKeyIULJILBJRNEIBM-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.44
Rot. Bonds6

About 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 154749625) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID154749625
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCc1cc(NCc2ccc(NC(=O)NC(C)C)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-11(2)20-17(23)21-14-6-4-13(5-7-14)9-18-16-8-12(3)15(10-19-16)22(24)25/h4-8,10-11H,9H2,1-3H3,(H,18,19)(H2,20,21,23)
InChIKeyIULJILBJRNEIBM-UHFFFAOYSA-N
XLogP3.44
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551
1-propan-2-yl-3-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]urea
CID 113012952
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
5-methyl-4-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 83267359
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea (CID 154749625) is 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea is Cc1cc(NCc2ccc(NC(=O)NC(C)C)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is IULJILBJRNEIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(2)20-17(23)21-14-6-4-13(5-7-14)9-18-16-8-12(3)15(10-19-16)22(24)25/h4-8,10-11H,9H2,1-3H3,(H,18,19)(H2,20,21,23).
What are the key properties of 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 343.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 154749625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).