[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

C26H38N8O5 — CID 57107565

IUPAC[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4=NCCCN4)n3)CC2)CC1
InChIInChI=1S/C26H38N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h5,12,17-20,22H,1-4,6-11,13-16H2,(H,36,37)(H2,27,28,29,30,31)
InChIKeyVOKWXDUYBUIEQQ-UHFFFAOYSA-N
MW542.64 g/mol
LogP2.11
Rot. Bonds5

About [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (PubChem CID 57107565) has the molecular formula C26H38N8O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
PubChem CID57107565
Molecular FormulaC26H38N8O5
Molecular Weight542.64 g/mol
Exact Mass542.30
IUPAC Name[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4=NCCCN4)n3)CC2)CC1
InChIInChI=1S/C26H38N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h5,12,17-20,22H,1-4,6-11,13-16H2,(H,36,37)(H2,27,28,29,30,31)
InChIKeyVOKWXDUYBUIEQQ-UHFFFAOYSA-N
XLogP2.11
TPSA144.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (CID 57107565) is [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is O=C(O)OC1CCN(C2CCCC3C2OC(=O)N3C2CCN(c3ccnc(NC4=NCCCN4)n3)CC2)CC1.
What is the InChIKey of [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is VOKWXDUYBUIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O5/c35-25-34(20-4-1-3-19(22(20)39-25)32-15-8-18(9-16-32)38-26(36)37)17-6-13-33(14-7-17)21-5-12-29-24(30-21)31-23-27-10-2-11-28-23/h5,12,17-20,22H,1-4,6-11,13-16H2,(H,36,37)(H2,27,28,29,30,31).
What are the key properties of [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
[1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 542.64 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-3-[1-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 57107565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).