2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide

C23H28N6O4 — CID 154973715

IUPAC2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCCCCCCCO3
InChIInChI=1S/C23H28N6O4/c1-2-29-21(31)16-9-10-17-19(33-12-8-6-4-3-5-7-11-32-17)18(16)27-23(29)28-20(30)15-13-25-22(24)26-14-15/h9-10,13-14H,2-8,11-12H2,1H3,(H2,24,25,26)(H,27,28,30)
InChIKeyCYCZCXGZLQXHTM-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.15
Rot. Bonds3

About 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide

2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide (PubChem CID 154973715) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide
PubChem CID154973715
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide
SMILESCCn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCCCCCCCO3
InChIInChI=1S/C23H28N6O4/c1-2-29-21(31)16-9-10-17-19(33-12-8-6-4-3-5-7-11-32-17)18(16)27-23(29)28-20(30)15-13-25-22(24)26-14-15/h9-10,13-14H,2-8,11-12H2,1H3,(H2,24,25,26)(H,27,28,30)
InChIKeyCYCZCXGZLQXHTM-UHFFFAOYSA-N
XLogP3.15
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide (CID 154973715) is 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide is CCn1c(NC(=O)c2cnc(N)nc2)nc2c3c(ccc2c1=O)OCCCCCCCCO3.
What is the InChIKey of 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide?
The InChIKey is CYCZCXGZLQXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-2-29-21(31)16-9-10-17-19(33-12-8-6-4-3-5-7-11-32-17)18(16)27-23(29)28-20(30)15-13-25-22(24)26-14-15/h9-10,13-14H,2-8,11-12H2,1H3,(H2,24,25,26)(H,27,28,30).
What are the key properties of 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide?
2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 154973715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).