2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide

C21H26Cl2N4O2 — CID 88922633

IUPAC2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide
SMILESCC(C)N(c1ccc(Cl)c(C(=O)NC(O)C2CCCCC2)c1)c1ccnc(Cl)n1
InChIInChI=1S/C21H26Cl2N4O2/c1-13(2)27(18-10-11-24-21(23)25-18)15-8-9-17(22)16(12-15)20(29)26-19(28)14-6-4-3-5-7-14/h8-14,19,28H,3-7H2,1-2H3,(H,26,29)
InChIKeyZFJPPXPEJHWKEW-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.96
Rot. Bonds6

About 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide

2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide (PubChem CID 88922633) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide
PubChem CID88922633
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide
SMILESCC(C)N(c1ccc(Cl)c(C(=O)NC(O)C2CCCCC2)c1)c1ccnc(Cl)n1
InChIInChI=1S/C21H26Cl2N4O2/c1-13(2)27(18-10-11-24-21(23)25-18)15-8-9-17(22)16(12-15)20(29)26-19(28)14-6-4-3-5-7-14/h8-14,19,28H,3-7H2,1-2H3,(H,26,29)
InChIKeyZFJPPXPEJHWKEW-UHFFFAOYSA-N
XLogP4.96
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.96
H-Bond Donors ≤ 52
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 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide?
The IUPAC name of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide (CID 88922633) is 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide is CC(C)N(c1ccc(Cl)c(C(=O)NC(O)C2CCCCC2)c1)c1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide?
The InChIKey is ZFJPPXPEJHWKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-13(2)27(18-10-11-24-21(23)25-18)15-8-9-17(22)16(12-15)20(29)26-19(28)14-6-4-3-5-7-14/h8-14,19,28H,3-7H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide?
2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide has a molecular weight of 437.37 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide is sourced from PubChem (CID 88922633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).