N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide

C21H21N5O4 — CID 70235636

IUPACN-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccnc(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1
InChIInChI=1S/C21H21N5O4/c1-21(11-18(27)26(2)20(22)25-21)17-10-13(6-7-23-17)24-19(28)16-9-12-8-14(29-3)4-5-15(12)30-16/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,24,28)
InChIKeyKJJTWSZPFAWSKN-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.48
Rot. Bonds4

About N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide

N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide (PubChem CID 70235636) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID70235636
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccnc(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1
InChIInChI=1S/C21H21N5O4/c1-21(11-18(27)26(2)20(22)25-21)17-10-13(6-7-23-17)24-19(28)16-9-12-8-14(29-3)4-5-15(12)30-16/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,24,28)
InChIKeyKJJTWSZPFAWSKN-UHFFFAOYSA-N
XLogP2.48
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide (CID 70235636) is N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)Nc3ccnc(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1.
What is the InChIKey of N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is KJJTWSZPFAWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-21(11-18(27)26(2)20(22)25-21)17-10-13(6-7-23-17)24-19(28)16-9-12-8-14(29-3)4-5-15(12)30-16/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,24,28).
What are the key properties of N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide?
N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-5-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70235636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).