N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide

C22H21Cl2N5O — CID 142675266

IUPACN-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide
SMILESCCCC(=O)NC1(Nc2ccc(C#N)cc2)C=C(Cc2c(Cl)cccc2Cl)NC=N1
InChIInChI=1S/C22H21Cl2N5O/c1-2-4-21(30)29-22(28-16-9-7-15(13-25)8-10-16)12-17(26-14-27-22)11-18-19(23)5-3-6-20(18)24/h3,5-10,12,14,28H,2,4,11H2,1H3,(H,26,27)(H,29,30)
InChIKeyUWSNTWSIMGYAMU-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.61
Rot. Bonds7

About N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide

N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide (PubChem CID 142675266) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide
PubChem CID142675266
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC NameN-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide
SMILESCCCC(=O)NC1(Nc2ccc(C#N)cc2)C=C(Cc2c(Cl)cccc2Cl)NC=N1
InChIInChI=1S/C22H21Cl2N5O/c1-2-4-21(30)29-22(28-16-9-7-15(13-25)8-10-16)12-17(26-14-27-22)11-18-19(23)5-3-6-20(18)24/h3,5-10,12,14,28H,2,4,11H2,1H3,(H,26,27)(H,29,30)
InChIKeyUWSNTWSIMGYAMU-UHFFFAOYSA-N
XLogP4.61
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide?
The IUPAC name of N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide (CID 142675266) is N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide is CCCC(=O)NC1(Nc2ccc(C#N)cc2)C=C(Cc2c(Cl)cccc2Cl)NC=N1.
What is the InChIKey of N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide?
The InChIKey is UWSNTWSIMGYAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O/c1-2-4-21(30)29-22(28-16-9-7-15(13-25)8-10-16)12-17(26-14-27-22)11-18-19(23)5-3-6-20(18)24/h3,5-10,12,14,28H,2,4,11H2,1H3,(H,26,27)(H,29,30).
What are the key properties of N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide?
N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide has a molecular weight of 442.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-4-yl]butanamide is sourced from PubChem (CID 142675266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).