butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

C26H27N5O5 — CID 136876723

IUPACbutyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H27N5O5/c1-3-4-13-36-25(35)16-7-11-17(12-8-16)27-23(33)19-14-20(32)29-22-21(19)24(34)31-26(30-22)28-18-9-5-15(2)6-10-18/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t19-/m0/s1
InChIKeyNDHDPEKQNLZFCT-IBGZPJMESA-N
MW489.53 g/mol
LogP3.84
Rot. Bonds8

About butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 136876723) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID136876723
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Namebutyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H27N5O5/c1-3-4-13-36-25(35)16-7-11-17(12-8-16)27-23(33)19-14-20(32)29-22-21(19)24(34)31-26(30-22)28-18-9-5-15(2)6-10-18/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t19-/m0/s1
InChIKeyNDHDPEKQNLZFCT-IBGZPJMESA-N
XLogP3.84
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136875994
butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136719655
(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
(5R)-N-(3,5-dimethylphenyl)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876701
butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136875723
ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876633
2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994835
2-anilino-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135629396
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
(5S)-N-(3,5-dimethylphenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876315
(5R)-N-(2-chloro-4-methylphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876492
2-ethylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135986539

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (CID 136876723) is butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is NDHDPEKQNLZFCT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N5O5/c1-3-4-13-36-25(35)16-7-11-17(12-8-16)27-23(33)19-14-20(32)29-22-21(19)24(34)31-26(30-22)28-18-9-5-15(2)6-10-18/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,33)(H3,28,29,30,31,32,34)/t19-/m0/s1.
What are the key properties of butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 489.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 136876723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).