5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

C18H19ClN6 — CID 11537683

IUPAC5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN6/c1-2-14-16(17(20)25-18(21)24-14)12-3-5-13(6-4-12)23-10-11-7-8-22-15(19)9-11/h3-9,23H,2,10H2,1H3,(H4,20,21,24,25)
InChIKeyPCMWSMMFLPUBKG-UHFFFAOYSA-N
MW354.85 g/mol
LogP3.53
Rot. Bonds5

About 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11537683) has the molecular formula C18H19ClN6 and a molecular weight of 354.85 g/mol. Its IUPAC name is 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11537683
Molecular FormulaC18H19ClN6
Molecular Weight354.85 g/mol
Exact Mass354.14
IUPAC Name5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN6/c1-2-14-16(17(20)25-18(21)24-14)12-3-5-13(6-4-12)23-10-11-7-8-22-15(19)9-11/h3-9,23H,2,10H2,1H3,(H4,20,21,24,25)
InChIKeyPCMWSMMFLPUBKG-UHFFFAOYSA-N
XLogP3.53
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 11537683) is 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccnc(Cl)c2)cc1.
What is the InChIKey of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is PCMWSMMFLPUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6/c1-2-14-16(17(20)25-18(21)24-14)12-3-5-13(6-4-12)23-10-11-7-8-22-15(19)9-11/h3-9,23H,2,10H2,1H3,(H4,20,21,24,25).
What are the key properties of 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 354.85 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-4-pyridinyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11537683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).