2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide

C22H21FN4O2 — CID 134806024

IUPAC2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)COCc2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-7-9-17(23)10-8-15)14-29-13-16-12-25-21(27-19(16)22)26-18-5-3-2-4-6-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyKXQHSYUKKDJFKJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.46
Rot. Bonds5

About 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide

2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide (PubChem CID 134806024) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
PubChem CID134806024
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)COCc2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-7-9-17(23)10-8-15)14-29-13-16-12-25-21(27-19(16)22)26-18-5-3-2-4-6-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyKXQHSYUKKDJFKJ-UHFFFAOYSA-N
XLogP3.46
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The IUPAC name of 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide (CID 134806024) is 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The canonical SMILES for 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide is CC1(C(=O)NCc2ccc(F)cc2)COCc2cnc(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The InChIKey is KXQHSYUKKDJFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-7-9-17(23)10-8-15)14-29-13-16-12-25-21(27-19(16)22)26-18-5-3-2-4-6-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 134806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).