ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate

C23H21F2N5O3 — CID 139346186

IUPACethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3cc(OC)c(F)cc3F)ncc(-c3cccnc3C)c12
InChIInChI=1S/C23H21F2N5O3/c1-4-33-22(31)20-21-16(15-6-5-7-26-13(15)2)11-28-23(30(21)12-29-20)27-10-14-8-19(32-3)18(25)9-17(14)24/h5-9,11-12H,4,10H2,1-3H3,(H,27,28)
InChIKeyZKLXNTYDMFWIGN-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.18
Rot. Bonds7

About ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 139346186) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID139346186
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Nameethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3cc(OC)c(F)cc3F)ncc(-c3cccnc3C)c12
InChIInChI=1S/C23H21F2N5O3/c1-4-33-22(31)20-21-16(15-6-5-7-26-13(15)2)11-28-23(30(21)12-29-20)27-10-14-8-19(32-3)18(25)9-17(14)24/h5-9,11-12H,4,10H2,1-3H3,(H,27,28)
InChIKeyZKLXNTYDMFWIGN-UHFFFAOYSA-N
XLogP4.18
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate (CID 139346186) is ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3cc(OC)c(F)cc3F)ncc(-c3cccnc3C)c12.
What is the InChIKey of ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is ZKLXNTYDMFWIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-4-33-22(31)20-21-16(15-6-5-7-26-13(15)2)11-28-23(30(21)12-29-20)27-10-14-8-19(32-3)18(25)9-17(14)24/h5-9,11-12H,4,10H2,1-3H3,(H,27,28).
What are the key properties of ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluoro-5-methoxyphenyl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 139346186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).