N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide

C26H26N6O3 — CID 71094005

IUPACN-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cnc(-c2ccc(C#N)cc2)n(CC(=O)NC2CCCc3ccccc32)c1=O
InChIInChI=1S/C26H26N6O3/c1-28-15-23(33)31-22-14-29-25(19-11-9-17(13-27)10-12-19)32(26(22)35)16-24(34)30-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-12,14,21,28H,4,6,8,15-16H2,1H3,(H,30,34)(H,31,33)
InChIKeyWTBJUOMMGKXWNL-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.13
Rot. Bonds7

About N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide

N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide (PubChem CID 71094005) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
PubChem CID71094005
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cnc(-c2ccc(C#N)cc2)n(CC(=O)NC2CCCc3ccccc32)c1=O
InChIInChI=1S/C26H26N6O3/c1-28-15-23(33)31-22-14-29-25(19-11-9-17(13-27)10-12-19)32(26(22)35)16-24(34)30-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-12,14,21,28H,4,6,8,15-16H2,1H3,(H,30,34)(H,31,33)
InChIKeyWTBJUOMMGKXWNL-UHFFFAOYSA-N
XLogP2.13
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluoro-2-methylphenyl)-6-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrimidin-5-yl]-2-(methylamino)butanamide
CID 140554157
2-(4-cyanoanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 25467388
(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide
CID 146331996
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 24587471
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7802621
2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 25387398
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300
2-[4-[(4-methylphenyl)methyl]-2,3-dioxopyrido[2,3-b]pyrazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 53001192
2-(2,5-dioxopyrrolidin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7819453
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 68874368
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 95185388

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide (CID 71094005) is N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide is CNCC(=O)Nc1cnc(-c2ccc(C#N)cc2)n(CC(=O)NC2CCCc3ccccc32)c1=O.
What is the InChIKey of N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
The InChIKey is WTBJUOMMGKXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-28-15-23(33)31-22-14-29-25(19-11-9-17(13-27)10-12-19)32(26(22)35)16-24(34)30-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-12,14,21,28H,4,6,8,15-16H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide has a molecular weight of 470.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 71094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).