N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide

C24H25N7O4 — CID 166100054

IUPACN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide
SMILESCCn1c(C(C)C(c2cnn(C)c2)c2ccccc2C#N)nc(C(=O)N/C(C=O)=C/N)c(O)c1=O
InChIInChI=1S/C24H25N7O4/c1-4-31-22(29-20(21(33)24(31)35)23(34)28-17(10-26)13-32)14(2)19(16-11-27-30(3)12-16)18-8-6-5-7-15(18)9-25/h5-8,10-14,19,33H,4,26H2,1-3H3,(H,28,34)/b17-10+
InChIKeyATLCEABHNNOWNA-LICLKQGHSA-N
MW475.51 g/mol
LogP1.24
Rot. Bonds8

About N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide

N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide (PubChem CID 166100054) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide
PubChem CID166100054
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC NameN-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide
SMILESCCn1c(C(C)C(c2cnn(C)c2)c2ccccc2C#N)nc(C(=O)N/C(C=O)=C/N)c(O)c1=O
InChIInChI=1S/C24H25N7O4/c1-4-31-22(29-20(21(33)24(31)35)23(34)28-17(10-26)13-32)14(2)19(16-11-27-30(3)12-16)18-8-6-5-7-15(18)9-25/h5-8,10-14,19,33H,4,26H2,1-3H3,(H,28,34)/b17-10+
InChIKeyATLCEABHNNOWNA-LICLKQGHSA-N
XLogP1.24
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide (CID 166100054) is N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide is CCn1c(C(C)C(c2cnn(C)c2)c2ccccc2C#N)nc(C(=O)N/C(C=O)=C/N)c(O)c1=O.
What is the InChIKey of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The InChIKey is ATLCEABHNNOWNA-LICLKQGHSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-4-31-22(29-20(21(33)24(31)35)23(34)28-17(10-26)13-32)14(2)19(16-11-27-30(3)12-16)18-8-6-5-7-15(18)9-25/h5-8,10-14,19,33H,4,26H2,1-3H3,(H,28,34)/b17-10+.
What are the key properties of N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide?
N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).