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

C20H27N5O3 — CID 118553840

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
SMILESCOCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C20H27N5O3/c1-28-9-7-21-19-10-18(23-14-24-19)20(27)22-11-17(26)13-25-8-6-15-4-2-3-5-16(15)12-25/h2-5,10,14,17,26H,6-9,11-13H2,1H3,(H,22,27)(H,21,23,24)/t17-/m0/s1
InChIKeyCOJWKFGKXKOZEO-KRWDZBQOSA-N
MW385.47 g/mol
LogP0.68
Rot. Bonds9

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide (PubChem CID 118553840) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
PubChem CID118553840
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
SMILESCOCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1
InChIInChI=1S/C20H27N5O3/c1-28-9-7-21-19-10-18(23-14-24-19)20(27)22-11-17(26)13-25-8-6-15-4-2-3-5-16(15)12-25/h2-5,10,14,17,26H,6-9,11-13H2,1H3,(H,22,27)(H,21,23,24)/t17-/m0/s1
InChIKeyCOJWKFGKXKOZEO-KRWDZBQOSA-N
XLogP0.68
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.68
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 123195836
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-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
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-[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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687
6-[(4-acetamidocyclohexyl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553957

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide (CID 118553840) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide is COCCNc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ncn1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide?
The InChIKey is COJWKFGKXKOZEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-28-9-7-21-19-10-18(23-14-24-19)20(27)22-11-17(26)13-25-8-6-15-4-2-3-5-16(15)12-25/h2-5,10,14,17,26H,6-9,11-13H2,1H3,(H,22,27)(H,21,23,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118553840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).