ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate

C31H39N7O4 — CID 153116144

IUPACethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)CC(C(C)(C)C)=N1
InChIInChI=1S/C31H39N7O4/c1-7-41-29(39)27-33-24(31(4,5)6)16-25(34-27)35-30(40)32-22-13-14-23(21-11-9-8-10-20(21)22)42-19-12-15-26-36-37-28(18(2)3)38(26)17-19/h8-12,15,17-18,22-23,25H,7,13-14,16H2,1-6H3,(H2,32,35,40)/t22-,23+,25?/m0/s1
InChIKeyVTXVJBUYTDKMTF-YGHPRADISA-N
MW573.70 g/mol
LogP5.29
Rot. Bonds7

About ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate

ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate (PubChem CID 153116144) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate
PubChem CID153116144
Molecular FormulaC31H39N7O4
Molecular Weight573.70 g/mol
Exact Mass573.31
IUPAC Nameethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate
SMILESCCOC(=O)C1=NC(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)CC(C(C)(C)C)=N1
InChIInChI=1S/C31H39N7O4/c1-7-41-29(39)27-33-24(31(4,5)6)16-25(34-27)35-30(40)32-22-13-14-23(21-11-9-8-10-20(21)22)42-19-12-15-26-36-37-28(18(2)3)38(26)17-19/h8-12,15,17-18,22-23,25H,7,13-14,16H2,1-6H3,(H2,32,35,40)/t22-,23+,25?/m0/s1
InChIKeyVTXVJBUYTDKMTF-YGHPRADISA-N
XLogP5.29
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate (CID 153116144) is ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate is CCOC(=O)C1=NC(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)C)n4c3)c3ccccc32)CC(C(C)(C)C)=N1.
What is the InChIKey of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate?
The InChIKey is VTXVJBUYTDKMTF-YGHPRADISA-N. The full InChI is InChI=1S/C31H39N7O4/c1-7-41-29(39)27-33-24(31(4,5)6)16-25(34-27)35-30(40)32-22-13-14-23(21-11-9-8-10-20(21)22)42-19-12-15-26-36-37-28(18(2)3)38(26)17-19/h8-12,15,17-18,22-23,25H,7,13-14,16H2,1-6H3,(H2,32,35,40)/t22-,23+,25?/m0/s1.
What are the key properties of ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate?
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-4,5-dihydropyrimidine-2-carboxylate is sourced from PubChem (CID 153116144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).