5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

C20H23N5O2S — CID 130436015

IUPAC5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1SCc1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-12(2)17-14(27-15-10-23-20(22)25-18(15)21)9-16(19(24-17)26-3)28-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H4,21,22,23,25)
InChIKeyCDDAHKKQBACXDZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.25
Rot. Bonds7

About 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine

5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (PubChem CID 130436015) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
PubChem CID130436015
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1SCc1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-12(2)17-14(27-15-10-23-20(22)25-18(15)21)9-16(19(24-17)26-3)28-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H4,21,22,23,25)
InChIKeyCDDAHKKQBACXDZ-UHFFFAOYSA-N
XLogP4.25
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine (CID 130436015) is 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1SCc1ccccc1.
What is the InChIKey of 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?
The InChIKey is CDDAHKKQBACXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12(2)17-14(27-15-10-23-20(22)25-18(15)21)9-16(19(24-17)26-3)28-11-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H4,21,22,23,25).
What are the key properties of 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine?
5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine has a molecular weight of 397.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzylsulfanyl-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 130436015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).