5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine

C12H19ClN4 — CID 80789751

IUPAC5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(N)ncc1Cl)C1CCCCCC1
InChIInChI=1S/C12H19ClN4/c1-17(9-6-4-2-3-5-7-9)11-10(13)8-15-12(14)16-11/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyZNOVSXLDPMRGTC-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.87
Rot. Bonds2

About 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine

5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80789751) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine
PubChem CID80789751
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(N)ncc1Cl)C1CCCCCC1
InChIInChI=1S/C12H19ClN4/c1-17(9-6-4-2-3-5-7-9)11-10(13)8-15-12(14)16-11/h8-9H,2-7H2,1H3,(H2,14,15,16)
InChIKeyZNOVSXLDPMRGTC-UHFFFAOYSA-N
XLogP2.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine (CID 80789751) is 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine is CN(c1nc(N)ncc1Cl)C1CCCCCC1.
What is the InChIKey of 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is ZNOVSXLDPMRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-17(9-6-4-2-3-5-7-9)11-10(13)8-15-12(14)16-11/h8-9H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine?
5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 254.76 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-cycloheptyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).