5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

C23H32ClN5O — CID 56680185

IUPAC5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1
InChIInChI=1S/C23H32ClN5O/c1-30-14-13-29-11-9-17-7-8-20(15-18(17)10-12-29)27-23-25-16-21(24)22(28-23)26-19-5-3-2-4-6-19/h7-8,15-16,19H,2-6,9-14H2,1H3,(H2,25,26,27,28)
InChIKeyLBMWDLUJEOLXOE-UHFFFAOYSA-N
MW430.00 g/mol
LogP4.67
Rot. Bonds7

About 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (PubChem CID 56680185) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
PubChem CID56680185
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1
InChIInChI=1S/C23H32ClN5O/c1-30-14-13-29-11-9-17-7-8-20(15-18(17)10-12-29)27-23-25-16-21(24)22(28-23)26-19-5-3-2-4-6-19/h7-8,15-16,19H,2-6,9-14H2,1H3,(H2,25,26,27,28)
InChIKeyLBMWDLUJEOLXOE-UHFFFAOYSA-N
XLogP4.67
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (CID 56680185) is 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1.
What is the InChIKey of 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
The InChIKey is LBMWDLUJEOLXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O/c1-30-14-13-29-11-9-17-7-8-20(15-18(17)10-12-29)27-23-25-16-21(24)22(28-23)26-19-5-3-2-4-6-19/h7-8,15-16,19H,2-6,9-14H2,1H3,(H2,25,26,27,28).
What are the key properties of 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?
5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine has a molecular weight of 430.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-cyclohexyl-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56680185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).