ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C18H22BrN5O3 — CID 68716612

IUPACethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C18H22BrN5O3/c1-4-12-8-13(22-17-20-9-11(19)10-21-17)16-14(6-7-15(23-16)26-3)24(12)18(25)27-5-2/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyWLBICNDSYQKXRN-OLZOCXBDSA-N
MW436.31 g/mol
LogP3.94
Rot. Bonds5

About ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 68716612) has the molecular formula C18H22BrN5O3 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID68716612
Molecular FormulaC18H22BrN5O3
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Nameethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C18H22BrN5O3/c1-4-12-8-13(22-17-20-9-11(19)10-21-17)16-14(6-7-15(23-16)26-3)24(12)18(25)27-5-2/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyWLBICNDSYQKXRN-OLZOCXBDSA-N
XLogP3.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 68716612) is ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(Br)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is WLBICNDSYQKXRN-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22BrN5O3/c1-4-12-8-13(22-17-20-9-11(19)10-21-17)16-14(6-7-15(23-16)26-3)24(12)18(25)27-5-2/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,20,21,22)/t12-,13+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 68716612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).