2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride

C21H28Cl2N4O3 — CID 20504701

IUPAC2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.Cn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)nc2ccncc2c1=O
InChIInChI=1S/C21H26N4O3.2ClH/c1-21(2,3)23-11-15(26)13-28-16-7-5-14(6-8-16)19-24-18-9-10-22-12-17(18)20(27)25(19)4;;/h5-10,12,15,23,26H,11,13H2,1-4H3;2*1H
InChIKeyBFDLQXXINTVITH-UHFFFAOYSA-N
MW455.39 g/mol
LogP2.97
Rot. Bonds6

About 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride (PubChem CID 20504701) has the molecular formula C21H28Cl2N4O3 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
PubChem CID20504701
Molecular FormulaC21H28Cl2N4O3
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.Cn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)nc2ccncc2c1=O
InChIInChI=1S/C21H26N4O3.2ClH/c1-21(2,3)23-11-15(26)13-28-16-7-5-14(6-8-16)19-24-18-9-10-22-12-17(18)20(27)25(19)4;;/h5-10,12,15,23,26H,11,13H2,1-4H3;2*1H
InChIKeyBFDLQXXINTVITH-UHFFFAOYSA-N
XLogP2.97
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride with MolForge

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Related Compounds

7-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methyl-1,6-naphthyridin-5-one
CID 70437710
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
CID 86736532
2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
CID 15580746
1-(tert-butylamino)-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenoxy]propan-2-ol
CID 22015603
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878477
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 169439438
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
CID 3033107
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride (CID 20504701) is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride is Cl.Cl.Cn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)nc2ccncc2c1=O.
What is the InChIKey of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is BFDLQXXINTVITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.2ClH/c1-21(2,3)23-11-15(26)13-28-16-7-5-14(6-8-16)19-24-18-9-10-22-12-17(18)20(27)25(19)4;;/h5-10,12,15,23,26H,11,13H2,1-4H3;2*1H.
What are the key properties of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 20504701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).