N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide

C18H22FN5O — CID 135478200

IUPACN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)nc(N=C(NC(=O)C(C)(C)C)Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O/c1-11-10-12(2)21-16(20-11)24-17(23-15(25)18(3,4)5)22-14-8-6-13(19)7-9-14/h6-10H,1-5H3,(H2,20,21,22,23,24,25)
InChIKeyQQJUBAFAYRMBTF-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.49
Rot. Bonds2

About N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 135478200) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
PubChem CID135478200
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)nc(N=C(NC(=O)C(C)(C)C)Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O/c1-11-10-12(2)21-16(20-11)24-17(23-15(25)18(3,4)5)22-14-8-6-13(19)7-9-14/h6-10H,1-5H3,(H2,20,21,22,23,24,25)
InChIKeyQQJUBAFAYRMBTF-UHFFFAOYSA-N
XLogP3.49
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2,2-dimethylpropanamide
CID 135437322
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
CID 135437318
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
CID 135414561
N-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]acetamide
CID 135641854
N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135492102
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 135467453
N-[(E)-N-(3,4-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135516412
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)carbamimidoyl]urea
CID 135500429
N-[N-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
CID 135426548
1-(4-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-quinolin-3-ylcarbamimidoyl]urea
CID 135609969
2-chloro-N-[(Z)-N-(3-chloro-4-fluorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-5-nitrobenzamide
CID 135632123
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide (CID 135478200) is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide is Cc1cc(C)nc(N=C(NC(=O)C(C)(C)C)Nc2ccc(F)cc2)n1.
What is the InChIKey of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide?
The InChIKey is QQJUBAFAYRMBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-11-10-12(2)21-16(20-11)24-17(23-15(25)18(3,4)5)22-14-8-6-13(19)7-9-14/h6-10H,1-5H3,(H2,20,21,22,23,24,25).
What are the key properties of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide?
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 343.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135478200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).