(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

C24H28N6OS — CID 42499579

IUPAC(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)NC(=S)N1
InChIInChI=1S/C24H28N6OS/c1-16-14-20(29-24(32)27-16)23(31)26-15-21-28-19-12-6-5-11-18(19)22(30-21)25-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,20H,7,10,13-15H2,1H3,(H,26,31)(H,25,28,30)(H2,27,29,32)/t16-,20+/m1/s1
InChIKeyOEKIVUIVODZYDN-UZLBHIALSA-N
MW448.60 g/mol
LogP2.92
Rot. Bonds8

About (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide (PubChem CID 42499579) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
PubChem CID42499579
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)NC(=S)N1
InChIInChI=1S/C24H28N6OS/c1-16-14-20(29-24(32)27-16)23(31)26-15-21-28-19-12-6-5-11-18(19)22(30-21)25-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,20H,7,10,13-15H2,1H3,(H,26,31)(H,25,28,30)(H2,27,29,32)/t16-,20+/m1/s1
InChIKeyOEKIVUIVODZYDN-UZLBHIALSA-N
XLogP2.92
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide (CID 42499579) is (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2nc(NCCCc3ccccc3)c3ccccc3n2)NC(=S)N1.
What is the InChIKey of (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The InChIKey is OEKIVUIVODZYDN-UZLBHIALSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-16-14-20(29-24(32)27-16)23(31)26-15-21-28-19-12-6-5-11-18(19)22(30-21)25-13-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,20H,7,10,13-15H2,1H3,(H,26,31)(H,25,28,30)(H2,27,29,32)/t16-,20+/m1/s1.
What are the key properties of (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide?
(4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-methyl-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 42499579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).