5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine

C12H22ClN5 — CID 100648603

IUPAC5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCCN(CC)CCCN(C)c1ncnc(N)c1Cl
InChIInChI=1S/C12H22ClN5/c1-4-18(5-2)8-6-7-17(3)12-10(13)11(14)15-9-16-12/h9H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyKUSATKPPLSFHQY-UHFFFAOYSA-N
MW271.80 g/mol
LogP1.88
Rot. Bonds7

About 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine

5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine (PubChem CID 100648603) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine
PubChem CID100648603
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCCN(CC)CCCN(C)c1ncnc(N)c1Cl
InChIInChI=1S/C12H22ClN5/c1-4-18(5-2)8-6-7-17(3)12-10(13)11(14)15-9-16-12/h9H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyKUSATKPPLSFHQY-UHFFFAOYSA-N
XLogP1.88
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine (CID 100648603) is 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine is CCN(CC)CCCN(C)c1ncnc(N)c1Cl.
What is the InChIKey of 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is KUSATKPPLSFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5/c1-4-18(5-2)8-6-7-17(3)12-10(13)11(14)15-9-16-12/h9H,4-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine?
5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 271.80 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[3-(diethylamino)propyl]-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 100648603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).