2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide

C23H23ClN4O — CID 70977180

IUPAC2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIInChI=1S/C23H23ClN4O/c1-14-26-21(16-10-11-19(24)18(12-16)23(29)25-2)13-22(27-14)28-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t20-/m1/s1
InChIKeyUWVORGLKJYTVHK-HXUWFJFHSA-N
MW406.92 g/mol
LogP4.95
Rot. Bonds4

About 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide

2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 70977180) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID70977180
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide
SMILESCNC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
InChIInChI=1S/C23H23ClN4O/c1-14-26-21(16-10-11-19(24)18(12-16)23(29)25-2)13-22(27-14)28-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t20-/m1/s1
InChIKeyUWVORGLKJYTVHK-HXUWFJFHSA-N
XLogP4.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide (CID 70977180) is 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide is CNC(=O)c1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is UWVORGLKJYTVHK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-14-26-21(16-10-11-19(24)18(12-16)23(29)25-2)13-22(27-14)28-20-9-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,10-13,20H,5,7,9H2,1-2H3,(H,25,29)(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide?
2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 406.92 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 70977180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).