N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide

C22H29N5O3 — CID 76901544

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H29N5O3/c28-19(15-27-10-6-16-3-1-2-4-17(16)14-27)13-24-21(29)20-5-9-23-22(26-20)25-18-7-11-30-12-8-18/h1-5,9,18-19,28H,6-8,10-15H2,(H,24,29)(H,23,25,26)
InChIKeyXGEFHBFECKEANM-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.22
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide (PubChem CID 76901544) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
PubChem CID76901544
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C22H29N5O3/c28-19(15-27-10-6-16-3-1-2-4-17(16)14-27)13-24-21(29)20-5-9-23-22(26-20)25-18-7-11-30-12-8-18/h1-5,9,18-19,28H,6-8,10-15H2,(H,24,29)(H,23,25,26)
InChIKeyXGEFHBFECKEANM-UHFFFAOYSA-N
XLogP1.22
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide (CID 76901544) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The InChIKey is XGEFHBFECKEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-19(15-27-10-6-16-3-1-2-4-17(16)14-27)13-24-21(29)20-5-9-23-22(26-20)25-18-7-11-30-12-8-18/h1-5,9,18-19,28H,6-8,10-15H2,(H,24,29)(H,23,25,26).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.22, 7 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]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 76901544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).