(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine

C24H39N5OS — CID 143009735

IUPAC(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine
SMILESCC.CCNC.Cc1ccc(CNCC(C)C)cc1-c1[nH]c(N)nc(=S)c1/C=C/C=O
InChIInChI=1S/C19H24N4OS.C3H9N.C2H6/c1-12(2)10-21-11-14-7-6-13(3)16(9-14)17-15(5-4-8-24)18(25)23-19(20)22-17;1-3-4-2;1-2/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25);4H,3H2,1-2H3;1-2H3/b5-4+;;
InChIKeyMWTUTOLNXPMUNQ-SFKRKKMESA-N
MW445.68 g/mol
LogP4.91
Rot. Bonds8

About (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine

(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine (PubChem CID 143009735) has the molecular formula C24H39N5OS and a molecular weight of 445.68 g/mol. Its IUPAC name is (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine.

Molecular Properties

Compound Name(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine
PubChem CID143009735
Molecular FormulaC24H39N5OS
Molecular Weight445.68 g/mol
Exact Mass445.29
IUPAC Name(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine
SMILESCC.CCNC.Cc1ccc(CNCC(C)C)cc1-c1[nH]c(N)nc(=S)c1/C=C/C=O
InChIInChI=1S/C19H24N4OS.C3H9N.C2H6/c1-12(2)10-21-11-14-7-6-13(3)16(9-14)17-15(5-4-8-24)18(25)23-19(20)22-17;1-3-4-2;1-2/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25);4H,3H2,1-2H3;1-2H3/b5-4+;;
InChIKeyMWTUTOLNXPMUNQ-SFKRKKMESA-N
XLogP4.91
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine?
The IUPAC name of (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine (CID 143009735) is (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine.
What is the SMILES notation for (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine?
The canonical SMILES for (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine is CC.CCNC.Cc1ccc(CNCC(C)C)cc1-c1[nH]c(N)nc(=S)c1/C=C/C=O.
What is the InChIKey of (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine?
The InChIKey is MWTUTOLNXPMUNQ-SFKRKKMESA-N. The full InChI is InChI=1S/C19H24N4OS.C3H9N.C2H6/c1-12(2)10-21-11-14-7-6-13(3)16(9-14)17-15(5-4-8-24)18(25)23-19(20)22-17;1-3-4-2;1-2/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25);4H,3H2,1-2H3;1-2H3/b5-4+;;.
What are the key properties of (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine?
(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine has a molecular weight of 445.68 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal;ethane;N-methylethanamine is sourced from PubChem (CID 143009735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).