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

C25H36N6O2 — CID 166804141

IUPAC3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
SMILESCc1nc(/C(N)=C(\CNC(=O)N(C)Cc2ccccc2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C25H36N6O2/c1-18-23(33-20-12-8-5-9-13-20)15-14-21(29-18)24(26)22(31(3)27)16-28-25(32)30(2)17-19-10-6-4-7-11-19/h4,6-7,10-11,14-15,20H,5,8-9,12-13,16-17,26-27H2,1-3H3,(H,28,32)/b24-22-
InChIKeyMKFTWYSPHBFQJV-GYHWCHFESA-N
MW452.60 g/mol
LogP3.38
Rot. Bonds8

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

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea (PubChem CID 166804141) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
PubChem CID166804141
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
SMILESCc1nc(/C(N)=C(\CNC(=O)N(C)Cc2ccccc2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C25H36N6O2/c1-18-23(33-20-12-8-5-9-13-20)15-14-21(29-18)24(26)22(31(3)27)16-28-25(32)30(2)17-19-10-6-4-7-11-19/h4,6-7,10-11,14-15,20H,5,8-9,12-13,16-17,26-27H2,1-3H3,(H,28,32)/b24-22-
InChIKeyMKFTWYSPHBFQJV-GYHWCHFESA-N
XLogP3.38
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
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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Related Compounds

3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 166804406
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
CID 167106038
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
CID 167106075
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 155007802
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132
(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298501

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea?
The IUPAC name of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea (CID 166804141) is 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea.
What is the SMILES notation for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea?
The canonical SMILES for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea is Cc1nc(/C(N)=C(\CNC(=O)N(C)Cc2ccccc2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea?
The InChIKey is MKFTWYSPHBFQJV-GYHWCHFESA-N. The full InChI is InChI=1S/C25H36N6O2/c1-18-23(33-20-12-8-5-9-13-20)15-14-21(29-18)24(26)22(31(3)27)16-28-25(32)30(2)17-19-10-6-4-7-11-19/h4,6-7,10-11,14-15,20H,5,8-9,12-13,16-17,26-27H2,1-3H3,(H,28,32)/b24-22-.
What are the key properties of 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea?
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea has a molecular weight of 452.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea is sourced from PubChem (CID 166804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).