1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C21H31N5O3 — CID 110133686

IUPAC1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1cc(C)nc(N2CCOCC2)n1
InChIInChI=1S/C21H31N5O3/c1-15-14-17(23-20(22-15)24-10-12-29-13-11-24)19(28)26-9-4-6-18-21(26,3)7-5-8-25(18)16(2)27/h14,18H,4-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyPTLLQRNRPYTBAX-RXVVDRJESA-N
MW401.51 g/mol
LogP1.63
Rot. Bonds2

About 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110133686) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110133686
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1cc(C)nc(N2CCOCC2)n1
InChIInChI=1S/C21H31N5O3/c1-15-14-17(23-20(22-15)24-10-12-29-13-11-24)19(28)26-9-4-6-18-21(26,3)7-5-8-25(18)16(2)27/h14,18H,4-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyPTLLQRNRPYTBAX-RXVVDRJESA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110133686) is 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)c1cc(C)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is PTLLQRNRPYTBAX-RXVVDRJESA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-14-17(23-20(22-15)24-10-12-29-13-11-24)19(28)26-9-4-6-18-21(26,3)7-5-8-25(18)16(2)27/h14,18H,4-13H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-methyl-5-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110133686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).