methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate

C27H35N5O4 — CID 42605883

IUPACmethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1
InChIInChI=1S/C27H35N5O4/c1-36-25(34)15-20(22-5-3-11-28-16-22)8-7-19-9-12-32(13-10-19)26(35)21-4-2-6-23(14-21)31-27-29-17-24(33)18-30-27/h2-6,11,14,16,19-20,24,33H,7-10,12-13,15,17-18H2,1H3,(H2,29,30,31)
InChIKeyXJQAHZHKVQVDKC-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.79
Rot. Bonds8

About methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate

methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (PubChem CID 42605883) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
PubChem CID42605883
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Namemethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1
InChIInChI=1S/C27H35N5O4/c1-36-25(34)15-20(22-5-3-11-28-16-22)8-7-19-9-12-32(13-10-19)26(35)21-4-2-6-23(14-21)31-27-29-17-24(33)18-30-27/h2-6,11,14,16,19-20,24,33H,7-10,12-13,15,17-18H2,1H3,(H2,29,30,31)
InChIKeyXJQAHZHKVQVDKC-UHFFFAOYSA-N
XLogP2.79
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?
The IUPAC name of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate (CID 42605883) is methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate.
What is the SMILES notation for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?
The canonical SMILES for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.
What is the InChIKey of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?
The InChIKey is XJQAHZHKVQVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-36-25(34)15-20(22-5-3-11-28-16-22)8-7-19-9-12-32(13-10-19)26(35)21-4-2-6-23(14-21)31-27-29-17-24(33)18-30-27/h2-6,11,14,16,19-20,24,33H,7-10,12-13,15,17-18H2,1H3,(H2,29,30,31).
What are the key properties of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate?
methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate has a molecular weight of 493.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoate is sourced from PubChem (CID 42605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).