5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine

C16H19ClN4O2 — CID 54765323

IUPAC5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1
InChIInChI=1S/C16H19ClN4O2/c1-22-8-9-23-13-6-4-12(5-7-13)20-16-18-10-14(17)15(21-16)19-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,19,20,21)
InChIKeyJFFMERHILPGKFE-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.47
Rot. Bonds8

About 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 54765323) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID54765323
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1
InChIInChI=1S/C16H19ClN4O2/c1-22-8-9-23-13-6-4-12(5-7-13)20-16-18-10-14(17)15(21-16)19-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,19,20,21)
InChIKeyJFFMERHILPGKFE-UHFFFAOYSA-N
XLogP3.47
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (CID 54765323) is 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1.
What is the InChIKey of 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JFFMERHILPGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-22-8-9-23-13-6-4-12(5-7-13)20-16-18-10-14(17)15(21-16)19-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 334.81 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-cyclopropyl-2-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54765323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).