N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

C22H32N6O2 — CID 123195836

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCN(C)CCCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C22H32N6O2/c1-27(2)10-5-9-23-21-12-20(25-16-26-21)22(30)24-13-19(29)15-28-11-8-17-6-3-4-7-18(17)14-28/h3-4,6-7,12,16,19,29H,5,8-11,13-15H2,1-2H3,(H,24,30)(H,23,25,26)
InChIKeyXHFUWCOMBNXUQF-UHFFFAOYSA-N
MW412.54 g/mol
LogP0.99
Rot. Bonds10

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (PubChem CID 123195836) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
PubChem CID123195836
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCN(C)CCCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C22H32N6O2/c1-27(2)10-5-9-23-21-12-20(25-16-26-21)22(30)24-13-19(29)15-28-11-8-17-6-3-4-7-18(17)14-28/h3-4,6-7,12,16,19,29H,5,8-11,13-15H2,1-2H3,(H,24,30)(H,23,25,26)
InChIKeyXHFUWCOMBNXUQF-UHFFFAOYSA-N
XLogP0.99
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 118553840
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-ethylsulfanylethylamino)pyrimidine-4-carboxamide
CID 118553952
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 123860416
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
6-[[4-[acetyl(methyl)amino]cyclohexyl]amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123351265
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (CID 123195836) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is CN(C)CCCNc1cc(C(=O)NCC(O)CN2CCc3ccccc3C2)ncn1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The InChIKey is XHFUWCOMBNXUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-27(2)10-5-9-23-21-12-20(25-16-26-21)22(30)24-13-19(29)15-28-11-8-17-6-3-4-7-18(17)14-28/h3-4,6-7,12,16,19,29H,5,8-11,13-15H2,1-2H3,(H,24,30)(H,23,25,26).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 123195836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).