1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea

C23H21N5O4 — CID 59374360

IUPAC1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea
SMILES[C-]#[N+]CNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1
InChIInChI=1S/C23H21N5O4/c1-24-16-26-23(30)28-27-22(29)19-12-20(31-14-17-8-4-2-5-9-17)21(13-25-19)32-15-18-10-6-3-7-11-18/h2-13H,14-16H2,(H,27,29)(H2,26,28,30)
InChIKeyWBHGGUIIGCOUTC-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.06
Rot. Bonds8

About 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea

1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea (PubChem CID 59374360) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea.

Molecular Properties

Compound Name1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea
PubChem CID59374360
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea
SMILES[C-]#[N+]CNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1
InChIInChI=1S/C23H21N5O4/c1-24-16-26-23(30)28-27-22(29)19-12-20(31-14-17-8-4-2-5-9-17)21(13-25-19)32-15-18-10-6-3-7-11-18/h2-13H,14-16H2,(H,27,29)(H2,26,28,30)
InChIKeyWBHGGUIIGCOUTC-UHFFFAOYSA-N
XLogP3.06
TPSA105.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea
CID 87395926
N'-[(2S)-2,3-dihydroxypropyl]-4,5-bis(phenylmethoxy)pyridine-2-carbohydrazide
CID 141272415
N-methoxy-4,5-bis(phenylmethoxy)-N-propylpyridine-2-carboxamide
CID 167171278
1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]urea
CID 67427761
methyl 1-[[4,5-bis(phenylmethoxy)-2-pyridinyl]methyl]azetidine-3-carboxylate
CID 71076330
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
N-phenyl-5,6-bis(phenylmethoxy)pyridine-3-carboxamide
CID 102461442
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014

Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea?
The IUPAC name of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea (CID 59374360) is 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea.
What is the SMILES notation for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea?
The canonical SMILES for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea is [C-]#[N+]CNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1.
What is the InChIKey of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea?
The InChIKey is WBHGGUIIGCOUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-24-16-26-23(30)28-27-22(29)19-12-20(31-14-17-8-4-2-5-9-17)21(13-25-19)32-15-18-10-6-3-7-11-18/h2-13H,14-16H2,(H,27,29)(H2,26,28,30).
What are the key properties of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea?
1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea has a molecular weight of 431.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(isocyanomethyl)urea is sourced from PubChem (CID 59374360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).