2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

C25H29ClN6O3 — CID 153384179

IUPAC2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILES[H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)c(Cl)c12
InChIInChI=1S/C25H29ClN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16(12-27)13-28)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13,27H,5,14,28H2,1-4H3,(H,32,33)(H,29,30,31)/b16-13+,27-12+
InChIKeyGEMOXQANQUCGEX-CBBQGZKLSA-N
MW497.00 g/mol
LogP4.50
Rot. Bonds9

About 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 153384179) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
PubChem CID153384179
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
SMILES[H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)c(Cl)c12
InChIInChI=1S/C25H29ClN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16(12-27)13-28)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13,27H,5,14,28H2,1-4H3,(H,32,33)(H,29,30,31)/b16-13+,27-12+
InChIKeyGEMOXQANQUCGEX-CBBQGZKLSA-N
XLogP4.50
TPSA135.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384308
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384198
2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026359
N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150912998
2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220340
2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220387
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 142464799
N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150772522
2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026367
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
N-tert-butyl-2-[3-[6-propoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150018299
N-tert-butyl-2-[3-[6-methoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 153384256

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (CID 153384179) is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)c(Cl)c12.
What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
The InChIKey is GEMOXQANQUCGEX-CBBQGZKLSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16(12-27)13-28)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13,27H,5,14,28H2,1-4H3,(H,32,33)(H,29,30,31)/b16-13+,27-12+.
What are the key properties of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 497.00 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 153384179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).