5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine

C23H35N5 — CID 21467989

IUPAC5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1/C=C/C(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1
InChIInChI=1S/C23H35N5/c1-14-16(19(24)28-20(25)26-14)10-11-23(8,9)15-12-17(21(2,3)4)27-18(13-15)22(5,6)7/h10-13H,1-9H3,(H4,24,25,26,28)/b11-10+
InChIKeyBRFXKQJRTXELDQ-ZHACJKMWSA-N
MW381.57 g/mol
LogP4.93
Rot. Bonds3

About 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine

5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 21467989) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
PubChem CID21467989
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC Name5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1/C=C/C(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1
InChIInChI=1S/C23H35N5/c1-14-16(19(24)28-20(25)26-14)10-11-23(8,9)15-12-17(21(2,3)4)27-18(13-15)22(5,6)7/h10-13H,1-9H3,(H4,24,25,26,28)/b11-10+
InChIKeyBRFXKQJRTXELDQ-ZHACJKMWSA-N
XLogP4.93
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine (CID 21467989) is 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1/C=C/C(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1.
What is the InChIKey of 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is BRFXKQJRTXELDQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H35N5/c1-14-16(19(24)28-20(25)26-14)10-11-23(8,9)15-12-17(21(2,3)4)27-18(13-15)22(5,6)7/h10-13H,1-9H3,(H4,24,25,26,28)/b11-10+.
What are the key properties of 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine?
5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 381.57 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2,6-ditert-butyl-4-pyridinyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 21467989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).