4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride

C19H23Cl2N7O — CID 154886230

IUPAC4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(-c2nc3c(c(NCCc4cnc[nH]4)n2)CCNC3)cc1
InChIInChI=1S/C19H21N7O.2ClH/c20-17(27)12-1-3-13(4-2-12)18-25-16-10-21-7-6-15(16)19(26-18)23-8-5-14-9-22-11-24-14;;/h1-4,9,11,21H,5-8,10H2,(H2,20,27)(H,22,24)(H,23,25,26);2*1H
InChIKeyPZHOZVPNKRVMEF-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.11
Rot. Bonds6

About 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride

4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride (PubChem CID 154886230) has the molecular formula C19H23Cl2N7O and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride
PubChem CID154886230
Molecular FormulaC19H23Cl2N7O
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC Name4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(-c2nc3c(c(NCCc4cnc[nH]4)n2)CCNC3)cc1
InChIInChI=1S/C19H21N7O.2ClH/c20-17(27)12-1-3-13(4-2-12)18-25-16-10-21-7-6-15(16)19(26-18)23-8-5-14-9-22-11-24-14;;/h1-4,9,11,21H,5-8,10H2,(H2,20,27)(H,22,24)(H,23,25,26);2*1H
InChIKeyPZHOZVPNKRVMEF-UHFFFAOYSA-N
XLogP2.11
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 56870975
2-[2-(1H-imidazol-5-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875539
4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 56874642
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463
N-pyridin-3-yl-N'-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 56754375
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
CID 154891659
4-[(1H-imidazol-5-ylmethylamino)methyl]benzamide
CID 62999360
3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide
CID 65232486
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
6-chloro-2-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2,3-diamine
CID 115474252
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 56760644

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride (CID 154886230) is 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride is Cl.Cl.NC(=O)c1ccc(-c2nc3c(c(NCCc4cnc[nH]4)n2)CCNC3)cc1.
What is the InChIKey of 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride?
The InChIKey is PZHOZVPNKRVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O.2ClH/c20-17(27)12-1-3-13(4-2-12)18-25-16-10-21-7-6-15(16)19(26-18)23-8-5-14-9-22-11-24-14;;/h1-4,9,11,21H,5-8,10H2,(H2,20,27)(H,22,24)(H,23,25,26);2*1H.
What are the key properties of 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride?
4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride has a molecular weight of 436.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 154886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).