5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C24H21N7O3 — CID 118580375

IUPAC5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESC[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(-c2cnn(Cc3cccc(C#N)c3)c2)c1
InChIInChI=1S/C24H21N7O3/c1-14(28-23(33)21-20(26)22(32)30-24(34)29-21)17-6-3-7-18(9-17)19-11-27-31(13-19)12-16-5-2-4-15(8-16)10-25/h2-9,11,13-14H,12,26H2,1H3,(H,28,33)(H2,29,30,32,34)/t14-/m1/s1
InChIKeyMWFXIKJCWIUTEL-CQSZACIVSA-N
MW455.48 g/mol
LogP1.92
Rot. Bonds6

About 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 118580375) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID118580375
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESC[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(-c2cnn(Cc3cccc(C#N)c3)c2)c1
InChIInChI=1S/C24H21N7O3/c1-14(28-23(33)21-20(26)22(32)30-24(34)29-21)17-6-3-7-18(9-17)19-11-27-31(13-19)12-16-5-2-4-15(8-16)10-25/h2-9,11,13-14H,12,26H2,1H3,(H,28,33)(H2,29,30,32,34)/t14-/m1/s1
InChIKeyMWFXIKJCWIUTEL-CQSZACIVSA-N
XLogP1.92
TPSA162.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 118580375) is 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is C[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1cccc(-c2cnn(Cc3cccc(C#N)c3)c2)c1.
What is the InChIKey of 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is MWFXIKJCWIUTEL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-14(28-23(33)21-20(26)22(32)30-24(34)29-21)17-6-3-7-18(9-17)19-11-27-31(13-19)12-16-5-2-4-15(8-16)10-25/h2-9,11,13-14H,12,26H2,1H3,(H,28,33)(H2,29,30,32,34)/t14-/m1/s1.
What are the key properties of 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 118580375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).