2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine

C28H30N6O2 — CID 157053933

IUPAC2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine
SMILESCC(C)c1nc2ccccc2cc1O.CC(C)c1nc2ccccc2cc1Oc1cnc(N)nc1N
InChIInChI=1S/C16H17N5O.C12H13NO/c1-9(2)14-12(7-10-5-3-4-6-11(10)20-14)22-13-8-19-16(18)21-15(13)17;1-8(2)12-11(14)7-9-5-3-4-6-10(9)13-12/h3-9H,1-2H3,(H4,17,18,19,21);3-8,14H,1-2H3
InChIKeyAANIYYQGEACRTQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP6.17
Rot. Bonds4

About 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine

2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine (PubChem CID 157053933) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine
PubChem CID157053933
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine
SMILESCC(C)c1nc2ccccc2cc1O.CC(C)c1nc2ccccc2cc1Oc1cnc(N)nc1N
InChIInChI=1S/C16H17N5O.C12H13NO/c1-9(2)14-12(7-10-5-3-4-6-11(10)20-14)22-13-8-19-16(18)21-15(13)17;1-8(2)12-11(14)7-9-5-3-4-6-10(9)13-12/h3-9H,1-2H3,(H4,17,18,19,21);3-8,14H,1-2H3
InChIKeyAANIYYQGEACRTQ-UHFFFAOYSA-N
XLogP6.17
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine?
The IUPAC name of 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine (CID 157053933) is 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine.
What is the SMILES notation for 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine?
The canonical SMILES for 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine is CC(C)c1nc2ccccc2cc1O.CC(C)c1nc2ccccc2cc1Oc1cnc(N)nc1N.
What is the InChIKey of 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine?
The InChIKey is AANIYYQGEACRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C12H13NO/c1-9(2)14-12(7-10-5-3-4-6-11(10)20-14)22-13-8-19-16(18)21-15(13)17;1-8(2)12-11(14)7-9-5-3-4-6-10(9)13-12/h3-9H,1-2H3,(H4,17,18,19,21);3-8,14H,1-2H3.
What are the key properties of 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine?
2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine has a molecular weight of 482.59 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylquinolin-3-ol;5-(2-propan-2-ylquinolin-3-yl)oxypyrimidine-2,4-diamine is sourced from PubChem (CID 157053933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).