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

C19H24N4OS — CID 143009736

IUPAC(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESCc1ccc(CNCC(C)C)cc1-c1[nH]c(N)nc(=S)c1/C=C/C=O
InChIInChI=1S/C19H24N4OS/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/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25)/b5-4+
InChIKeyQDXPGSXQOYBLGM-SNAWJCMRSA-N
MW356.50 g/mol
LogP3.65
Rot. Bonds7

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

(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal (PubChem CID 143009736) has the molecular formula C19H24N4OS and a molecular weight of 356.50 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.

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
PubChem CID143009736
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal
SMILESCc1ccc(CNCC(C)C)cc1-c1[nH]c(N)nc(=S)c1/C=C/C=O
InChIInChI=1S/C19H24N4OS/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/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25)/b5-4+
InChIKeyQDXPGSXQOYBLGM-SNAWJCMRSA-N
XLogP3.65
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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?
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 (CID 143009736) is (E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal.
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?
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 is 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?
The InChIKey is QDXPGSXQOYBLGM-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H24N4OS/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/h4-9,12,21H,10-11H2,1-3H3,(H3,20,22,23,25)/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?
(E)-3-[2-amino-6-[2-methyl-5-[(2-methylpropylamino)methyl]phenyl]-4-sulfanylidene-1H-pyrimidin-5-yl]prop-2-enal has a molecular weight of 356.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 143009736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).