7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide

C26H28N6O5S — CID 10369927

IUPAC7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide
SMILESCCNC(=O)Nc1ccc(Cn2c(=O)c(C)c3n(c2=O)C=C(C(=O)NCc2ccnc(OC)c2)SC3)cc1
InChIInChI=1S/C26H28N6O5S/c1-4-27-25(35)30-19-7-5-17(6-8-19)13-32-24(34)16(2)20-15-38-21(14-31(20)26(32)36)23(33)29-12-18-9-10-28-22(11-18)37-3/h5-11,14H,4,12-13,15H2,1-3H3,(H,29,33)(H2,27,30,35)
InChIKeyVYTXNZYECXDCIT-UHFFFAOYSA-N
MW536.61 g/mol
LogP2.27
Rot. Bonds8

About 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide

7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide (PubChem CID 10369927) has the molecular formula C26H28N6O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide.

Molecular Properties

Compound Name7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide
PubChem CID10369927
Molecular FormulaC26H28N6O5S
Molecular Weight536.61 g/mol
Exact Mass536.18
IUPAC Name7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide
SMILESCCNC(=O)Nc1ccc(Cn2c(=O)c(C)c3n(c2=O)C=C(C(=O)NCc2ccnc(OC)c2)SC3)cc1
InChIInChI=1S/C26H28N6O5S/c1-4-27-25(35)30-19-7-5-17(6-8-19)13-32-24(34)16(2)20-15-38-21(14-31(20)26(32)36)23(33)29-12-18-9-10-28-22(11-18)37-3/h5-11,14H,4,12-13,15H2,1-3H3,(H,29,33)(H2,27,30,35)
InChIKeyVYTXNZYECXDCIT-UHFFFAOYSA-N
XLogP2.27
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide?
The IUPAC name of 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide (CID 10369927) is 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide.
What is the SMILES notation for 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide?
The canonical SMILES for 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide is CCNC(=O)Nc1ccc(Cn2c(=O)c(C)c3n(c2=O)C=C(C(=O)NCc2ccnc(OC)c2)SC3)cc1.
What is the InChIKey of 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide?
The InChIKey is VYTXNZYECXDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5S/c1-4-27-25(35)30-19-7-5-17(6-8-19)13-32-24(34)16(2)20-15-38-21(14-31(20)26(32)36)23(33)29-12-18-9-10-28-22(11-18)37-3/h5-11,14H,4,12-13,15H2,1-3H3,(H,29,33)(H2,27,30,35).
What are the key properties of 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide?
7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(ethylcarbamoylamino)phenyl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-9-methyl-6,8-dioxo-1H-pyrimido[6,1-c][1,4]thiazine-3-carboxamide is sourced from PubChem (CID 10369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).