5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine

C24H25N5O2 — CID 163321751

IUPAC5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccc(CN)cc3)c1)OCO2
InChIInChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
InChIKeyIIAMZXQFRCVQRC-AWEZNQCLSA-N
MW415.50 g/mol
LogP3.21
Rot. Bonds4

About 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine

5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 163321751) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID163321751
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccc(CN)cc3)c1)OCO2
InChIInChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
InChIKeyIIAMZXQFRCVQRC-AWEZNQCLSA-N
XLogP3.21
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine (CID 163321751) is 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccc(CN)cc3)c1)OCO2.
What is the InChIKey of 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is IIAMZXQFRCVQRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1.
What are the key properties of 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine?
5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 415.50 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 163321751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).