5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine

C15H21BrN6O — CID 147883534

IUPAC5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine
SMILESCNCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C
InChIInChI=1S/C15H21BrN6O/c1-9(2)10-7-20-13(16)6-11(10)23-12-8-21-15(17)22-14(12)19-5-4-18-3/h6-9,18H,4-5H2,1-3H3,(H3,17,19,21,22)
InChIKeyIAWWKXZDWKSOBR-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.76
Rot. Bonds7

About 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine

5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine (PubChem CID 147883534) has the molecular formula C15H21BrN6O and a molecular weight of 381.28 g/mol. Its IUPAC name is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine
PubChem CID147883534
Molecular FormulaC15H21BrN6O
Molecular Weight381.28 g/mol
Exact Mass380.10
IUPAC Name5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine
SMILESCNCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C
InChIInChI=1S/C15H21BrN6O/c1-9(2)10-7-20-13(16)6-11(10)23-12-8-21-15(17)22-14(12)19-5-4-18-3/h6-9,18H,4-5H2,1-3H3,(H3,17,19,21,22)
InChIKeyIAWWKXZDWKSOBR-UHFFFAOYSA-N
XLogP2.76
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine (CID 147883534) is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine is CNCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.
What is the InChIKey of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine?
The InChIKey is IAWWKXZDWKSOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O/c1-9(2)10-7-20-13(16)6-11(10)23-12-8-21-15(17)22-14(12)19-5-4-18-3/h6-9,18H,4-5H2,1-3H3,(H3,17,19,21,22).
What are the key properties of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine?
5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine has a molecular weight of 381.28 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(methylamino)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 147883534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).