1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea

C21H36N6O2 — CID 166804318

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
SMILESCc1nc(/C(N)=C(\CNC(=O)NCC(C)C)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H36N6O2/c1-14(2)12-24-21(28)25-13-18(27(4)23)20(22)17-10-11-19(15(3)26-17)29-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,22-23H2,1-4H3,(H2,24,25,28)/b20-18-
InChIKeyLNZDJSWUGBAMNJ-ZZEZOPTASA-N
MW404.56 g/mol
LogP2.49
Rot. Bonds8

About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea (PubChem CID 166804318) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
PubChem CID166804318
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
SMILESCc1nc(/C(N)=C(\CNC(=O)NCC(C)C)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H36N6O2/c1-14(2)12-24-21(28)25-13-18(27(4)23)20(22)17-10-11-19(15(3)26-17)29-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,22-23H2,1-4H3,(H2,24,25,28)/b20-18-
InChIKeyLNZDJSWUGBAMNJ-ZZEZOPTASA-N
XLogP2.49
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea (CID 166804318) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea is Cc1nc(/C(N)=C(\CNC(=O)NCC(C)C)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea?
The InChIKey is LNZDJSWUGBAMNJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H36N6O2/c1-14(2)12-24-21(28)25-13-18(27(4)23)20(22)17-10-11-19(15(3)26-17)29-16-8-6-5-7-9-16/h10-11,14,16H,5-9,12-13,22-23H2,1-4H3,(H2,24,25,28)/b20-18-.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea has a molecular weight of 404.56 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 166804318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).