(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide

C20H18Cl2N4O — CID 143178391

IUPAC(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide
SMILESN[C@@H](CCc1ccc(-c2cncnc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O/c21-16-7-17(22)9-18(8-16)26-20(27)19(23)6-3-13-1-4-14(5-2-13)15-10-24-12-25-11-15/h1-2,4-5,7-12,19H,3,6,23H2,(H,26,27)/t19-/m0/s1
InChIKeyYZHSVDZMKGEQBD-IBGZPJMESA-N
MW401.30 g/mol
LogP4.35
Rot. Bonds6

About (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide

(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide (PubChem CID 143178391) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide
PubChem CID143178391
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide
SMILESN[C@@H](CCc1ccc(-c2cncnc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O/c21-16-7-17(22)9-18(8-16)26-20(27)19(23)6-3-13-1-4-14(5-2-13)15-10-24-12-25-11-15/h1-2,4-5,7-12,19H,3,6,23H2,(H,26,27)/t19-/m0/s1
InChIKeyYZHSVDZMKGEQBD-IBGZPJMESA-N
XLogP4.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3,5-dichlorophenyl)-4-phenylbutanamide
CID 104983740
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
4-(4-pyrimidin-5-ylphenyl)butan-2-amine
CID 82542215
(2S)-2-amino-N-(4-chloro-3-pyridinyl)-4-phenylbutanamide
CID 104984746
2-amino-N-[4-[2-[4-(4-chlorophenyl)phenyl]ethoxy]phenyl]-3-hydroxypropanamide
CID 143188428
2-chloro-N-(4-pyrimidin-5-ylphenyl)acetamide
CID 166404220
(2S)-2-amino-N-(5-chloro-2-pyridinyl)-4-phenylbutanamide
CID 104983845
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
2-amino-N-(2-chlorophenyl)-4-phenylbutanamide
CID 114924914
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide (CID 143178391) is (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide is N[C@@H](CCc1ccc(-c2cncnc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide?
The InChIKey is YZHSVDZMKGEQBD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c21-16-7-17(22)9-18(8-16)26-20(27)19(23)6-3-13-1-4-14(5-2-13)15-10-24-12-25-11-15/h1-2,4-5,7-12,19H,3,6,23H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide?
(2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide has a molecular weight of 401.30 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,5-dichlorophenyl)-4-(4-pyrimidin-5-ylphenyl)butanamide is sourced from PubChem (CID 143178391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).