4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

C16H22N6 — CID 91131494

IUPAC4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCCc1cccc(Nc2cc(N3CC(NC)C3)nc(N)n2)c1
InChIInChI=1S/C16H22N6/c1-3-11-5-4-6-12(7-11)19-14-8-15(21-16(17)20-14)22-9-13(10-22)18-2/h4-8,13,18H,3,9-10H2,1-2H3,(H3,17,19,20,21)
InChIKeyVUDCSUWPNWDQRF-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.77
Rot. Bonds5

About 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 91131494) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
PubChem CID91131494
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCCc1cccc(Nc2cc(N3CC(NC)C3)nc(N)n2)c1
InChIInChI=1S/C16H22N6/c1-3-11-5-4-6-12(7-11)19-14-8-15(21-16(17)20-14)22-9-13(10-22)18-2/h4-8,13,18H,3,9-10H2,1-2H3,(H3,17,19,20,21)
InChIKeyVUDCSUWPNWDQRF-UHFFFAOYSA-N
XLogP1.77
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (CID 91131494) is 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is CCc1cccc(Nc2cc(N3CC(NC)C3)nc(N)n2)c1.
What is the InChIKey of 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is VUDCSUWPNWDQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-3-11-5-4-6-12(7-11)19-14-8-15(21-16(17)20-14)22-9-13(10-22)18-2/h4-8,13,18H,3,9-10H2,1-2H3,(H3,17,19,20,21).
What are the key properties of 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 298.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethylphenyl)-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91131494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).