tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate

C19H24ClN7O2 — CID 153363911

IUPACtert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
SMILESC/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C19H24ClN7O2/c1-19(2,3)29-18(28)23-9-13-6-5-12(7-15(13)20)16-24-11-25-17(27-16)26-14(8-21)10-22-4/h5-8,10-11H,9,21H2,1-4H3,(H,23,28)(H,24,25,26,27)/b14-8+,22-10+
InChIKeyTUYGSPMMYZXUMH-ZISMHIJISA-N
MW417.90 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate

tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate (PubChem CID 153363911) has the molecular formula C19H24ClN7O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
PubChem CID153363911
Molecular FormulaC19H24ClN7O2
Molecular Weight417.90 g/mol
Exact Mass417.17
IUPAC Nametert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
SMILESC/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C19H24ClN7O2/c1-19(2,3)29-18(28)23-9-13-6-5-12(7-15(13)20)16-24-11-25-17(27-16)26-14(8-21)10-22-4/h5-8,10-11H,9,21H2,1-4H3,(H,23,28)(H,24,25,26,27)/b14-8+,22-10+
InChIKeyTUYGSPMMYZXUMH-ZISMHIJISA-N
XLogP3.13
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 153364009
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
tert-butyl N-[[2-(2,2-difluoroethyl)-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane
CID 153364001
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
CID 59475705
1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
CID 167571376
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[[2-chloro-4-[4-[(2-ethyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methyl]carbamate
CID 153363901
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 144863361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate (CID 153363911) is tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate is C/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate?
The InChIKey is TUYGSPMMYZXUMH-ZISMHIJISA-N. The full InChI is InChI=1S/C19H24ClN7O2/c1-19(2,3)29-18(28)23-9-13-6-5-12(7-15(13)20)16-24-11-25-17(27-16)26-14(8-21)10-22-4/h5-8,10-11H,9,21H2,1-4H3,(H,23,28)(H,24,25,26,27)/b14-8+,22-10+.
What are the key properties of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate has a molecular weight of 417.90 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 153363911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).