2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide

C22H21N5O2 — CID 118306834

IUPAC2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)N(C(=O)Cc2ccccc2)c2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C22H21N5O2/c23-22-25-13-18(14-26-22)21(29)27(20(28)10-15-4-2-1-3-5-15)19-7-6-16-8-9-24-12-17(16)11-19/h1-7,11,13-14,24H,8-10,12H2,(H2,23,25,26)
InChIKeyISNSHJOXLQGJQK-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.12
Rot. Bonds4

About 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide

2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide (PubChem CID 118306834) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide
PubChem CID118306834
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide
SMILESNc1ncc(C(=O)N(C(=O)Cc2ccccc2)c2ccc3c(c2)CNCC3)cn1
InChIInChI=1S/C22H21N5O2/c23-22-25-13-18(14-26-22)21(29)27(20(28)10-15-4-2-1-3-5-15)19-7-6-16-8-9-24-12-17(16)11-19/h1-7,11,13-14,24H,8-10,12H2,(H2,23,25,26)
InChIKeyISNSHJOXLQGJQK-UHFFFAOYSA-N
XLogP2.12
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide (CID 118306834) is 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide is Nc1ncc(C(=O)N(C(=O)Cc2ccccc2)c2ccc3c(c2)CNCC3)cn1.
What is the InChIKey of 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide?
The InChIKey is ISNSHJOXLQGJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-22-25-13-18(14-26-22)21(29)27(20(28)10-15-4-2-1-3-5-15)19-7-6-16-8-9-24-12-17(16)11-19/h1-7,11,13-14,24H,8-10,12H2,(H2,23,25,26).
What are the key properties of 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide?
2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-phenylacetyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118306834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).