(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C29H36N4O2S — CID 93107893

IUPAC(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCCC[C@@H](CC)C(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1
InChIInChI=1S/C29H36N4O2S/c1-4-6-11-21(5-2)27(34)31-24-16-14-22(15-17-24)26-25(28(35)32-23-12-8-7-9-13-23)20(3)30-29-33(26)18-10-19-36-29/h7-9,12-17,21,26H,4-6,10-11,18-19H2,1-3H3,(H,31,34)(H,32,35)/t21-,26-/m1/s1
InChIKeyZWZMNIRRUCCZDQ-QFQXNSOFSA-N
MW504.70 g/mol
LogP6.60
Rot. Bonds9

About (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 93107893) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID93107893
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCCC[C@@H](CC)C(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1
InChIInChI=1S/C29H36N4O2S/c1-4-6-11-21(5-2)27(34)31-24-16-14-22(15-17-24)26-25(28(35)32-23-12-8-7-9-13-23)20(3)30-29-33(26)18-10-19-36-29/h7-9,12-17,21,26H,4-6,10-11,18-19H2,1-3H3,(H,31,34)(H,32,35)/t21-,26-/m1/s1
InChIKeyZWZMNIRRUCCZDQ-QFQXNSOFSA-N
XLogP6.60
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide with MolForge

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Related Compounds

6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
8-methyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4688743
6-[4-[(2-methoxyacetyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5127487
(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 98166157
ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
CID 93107906
6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5048222
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3254434
8-methyl-6-[3-[(3-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5205543
N-(2-methoxyphenyl)-8-methyl-6-[3-(2-phenylbutanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768280
6-[3-(furan-2-carbonylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4196547
ethyl 6-[4-(pentanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3276963

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 93107893) is (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCCC[C@@H](CC)C(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1.
What is the InChIKey of (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is ZWZMNIRRUCCZDQ-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-4-6-11-21(5-2)27(34)31-24-16-14-22(15-17-24)26-25(28(35)32-23-12-8-7-9-13-23)20(3)30-29-33(26)18-10-19-36-29/h7-9,12-17,21,26H,4-6,10-11,18-19H2,1-3H3,(H,31,34)(H,32,35)/t21-,26-/m1/s1.
What are the key properties of (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 93107893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).